benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole

C76H108N8O2S2 — CID 159150350

IUPACbenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1
InChIInChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3
InChIKeyKJEWHKNWKRKHNE-UHFFFAOYSA-N
MW1229.89 g/mol
LogP23.07
Rot. Bonds

About benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole

benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (PubChem CID 159150350) has the molecular formula C76H108N8O2S2 and a molecular weight of 1229.89 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.

Molecular Properties

Compound Namebenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
PubChem CID159150350
Molecular FormulaC76H108N8O2S2
Molecular Weight1229.89 g/mol
Exact Mass1228.80
IUPAC Namebenzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1
InChIInChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3
InChIKeyKJEWHKNWKRKHNE-UHFFFAOYSA-N
XLogP23.07
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.89
LogP ≤ 523.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157440457
benzene;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;methane;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157768343
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
methane;3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157830930
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157982512
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2lambda6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline
CID 158423522
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
CID 158647295
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 158705814
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 158739923

Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The IUPAC name of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole (CID 159150350) is benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole.
What is the SMILES notation for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The canonical SMILES for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1cncnc1.c1cscn1.
What is the InChIKey of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
The InChIKey is KJEWHKNWKRKHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11N.C7H6N2.C7H5NS.C7H6O2.C6H6.C5H5N.C4H4N2.C3H3NS.9C2H6/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1;9*1-2/h1-8H;1-4,10H,5-7H2;1-5H,(H,8,9);1-5H;1-4H,5H2;1-6H;1-5H;1-4H;1-3H;9*1-2H3.
What are the key properties of benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole?
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole has a molecular weight of 1229.89 g/mol, XLogP of 23.07, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole is sourced from PubChem (CID 159150350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).