1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine

C243H421N15O3S3 — CID 157409112

IUPAC1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine
SMILESC1=Nc2cccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2scnc2c1
InChIInChI=1S/C13H10.C12H8O.C12H8S.2C9H7N.3C8H6N2.C7H6N2.2C7H5NO.C7H5NS.C6H4N2S.26C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-5-6(7-3-1)9-4-8-5;26*1-4(2)3;13*1-2/h1-8H,9H2;2*1-8H;2*1-7H;3*1-6H;1-2,4-5H,3H2;3*1-5H;1-4H;26*4H,1-3H3;13*1-2H3
InChIKeyBOBMHXNDGLVEDP-UHFFFAOYSA-N
MW3697.34 g/mol
LogP85.80
Rot. Bonds

About 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine

1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine (PubChem CID 157409112) has the molecular formula C243H421N15O3S3 and a molecular weight of 3697.34 g/mol. Its IUPAC name is 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine
PubChem CID157409112
Molecular FormulaC243H421N15O3S3
Molecular Weight3697.34 g/mol
Exact Mass3694.24
IUPAC Name1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine
SMILESC1=Nc2cccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2scnc2c1
InChIInChI=1S/C13H10.C12H8O.C12H8S.2C9H7N.3C8H6N2.C7H6N2.2C7H5NO.C7H5NS.C6H4N2S.26C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-5-6(7-3-1)9-4-8-5;26*1-4(2)3;13*1-2/h1-8H,9H2;2*1-8H;2*1-7H;3*1-6H;1-2,4-5H,3H2;3*1-5H;1-4H;26*4H,1-3H3;13*1-2H3
InChIKeyBOBMHXNDGLVEDP-UHFFFAOYSA-N
XLogP85.80
TPSA232.24 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003697.34
LogP ≤ 585.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine with MolForge

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Related Compounds

cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;6H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;6H-cyclopenta[c]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;2H-indene;1H-indole;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline
CID 163509939
cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
CID 161137361
cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 162034088
1-benzofuran;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;(2,2-dimethylpropane);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;isoquinoline;1,5-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,2]oxazolo[4,5-c]pyridine;[1,2]oxazolo[5,4-c]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;phthalazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrido[3,4-d]pyridazine
CID 160885410
ethane;isoquinoline;hexakis(2-methylpropane);2-methyl-1-propan-2-ylisoindole;naphthalene;quinazoline;quinoline
CID 160955429
dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline
CID 162161049
1,3-benzothiazole;1,3-benzoxazole;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;ethane;furo[2,3-d]pyrimidine;1H-indole;3H-indole;3H-pyrazolo[4,3-b]pyridine;quinoline
CID 167638728
ethane;methane;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,2-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1H-indazole;6-propan-2-yl-3H-indazole;5-propan-2-yl-1H-indene;6-propan-2-yl-1H-indole;6-propan-2-yl-3H-indole;5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylpyridine;6-propan-2-ylquinazoline;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-2,3,4,9-tetrahydro-1H-fluorene
CID 165036059
1,2-benzothiazole;1,2-benzoxazole;ethane;methane
CID 159246533
ethane;tetrakis(2-methylpropane);1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline
CID 159253000

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine (CID 157409112) is 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine is C1=Nc2cccnc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.c1cnc2scnc2c1.
What is the InChIKey of 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is BOBMHXNDGLVEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C12H8O.C12H8S.2C9H7N.3C8H6N2.C7H6N2.2C7H5NO.C7H5NS.C6H4N2S.26C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-6-7(8-4-1)3-5-9-6;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;1-2-5-6(7-3-1)9-4-8-5;26*1-4(2)3;13*1-2/h1-8H,9H2;2*1-8H;2*1-7H;3*1-6H;1-2,4-5H,3H2;3*1-5H;1-4H;26*4H,1-3H3;13*1-2H3.
What are the key properties of 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine?
1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 3697.34 g/mol, XLogP of 85.80, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 157409112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).