2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane

C85H60N8O9S5 — CID 158893239

IUPAC2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane
SMILESCc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c(cc2o1)oc1ccccc13.Cc1nc2cc3c(cc2o1)sc1ccccc13.Cc1nc2cc3c(cc2s1)oc1ccccc13.Cc1nc2cc3c(cc2s1)sc1ccc(S(O)(O)O)cc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1
InChIInChI=1S/C15H12N2O.C14H10N2O.C14H11NO3S3.C14H9NO2.2C14H9NOS/c1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8;1-7-15-11-5-10-9-4-8(21(16,17)18)2-3-12(9)20-13(10)6-14(11)19-7;1-8-15-11-6-10-9-4-2-3-5-12(9)17-13(10)7-14(11)16-8;1-8-15-11-6-10-9-4-2-3-5-13(9)17-14(10)7-12(11)16-8;1-8-15-11-6-10-9-4-2-3-5-12(9)16-13(10)7-14(11)17-8/h3-8H,1-2H3;2-7,16H,1H3;2-6,16-18H,1H3;3*2-7H,1H3
InChIKeyJEMRBVLIPONHRL-UHFFFAOYSA-N
MW1497.80 g/mol
LogP26.15
Rot. Bonds1

About 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane

2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane (PubChem CID 158893239) has the molecular formula C85H60N8O9S5 and a molecular weight of 1497.80 g/mol. Its IUPAC name is 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane.

Molecular Properties

Compound Name2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane
PubChem CID158893239
Molecular FormulaC85H60N8O9S5
Molecular Weight1497.80 g/mol
Exact Mass1496.31
IUPAC Name2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane
SMILESCc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c(cc2o1)oc1ccccc13.Cc1nc2cc3c(cc2o1)sc1ccccc13.Cc1nc2cc3c(cc2s1)oc1ccccc13.Cc1nc2cc3c(cc2s1)sc1ccc(S(O)(O)O)cc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1
InChIInChI=1S/C15H12N2O.C14H10N2O.C14H11NO3S3.C14H9NO2.2C14H9NOS/c1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8;1-7-15-11-5-10-9-4-8(21(16,17)18)2-3-12(9)20-13(10)6-14(11)19-7;1-8-15-11-6-10-9-4-2-3-5-12(9)17-13(10)7-14(11)16-8;1-8-15-11-6-10-9-4-2-3-5-13(9)17-14(10)7-12(11)16-8;1-8-15-11-6-10-9-4-2-3-5-12(9)16-13(10)7-14(11)17-8/h3-8H,1-2H3;2-7,16H,1H3;2-6,16-18H,1H3;3*2-7H,1H3
InChIKeyJEMRBVLIPONHRL-UHFFFAOYSA-N
XLogP26.15
TPSA237.59 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.80
LogP ≤ 526.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane?
The IUPAC name of 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane (CID 158893239) is 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane.
What is the SMILES notation for 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane?
The canonical SMILES for 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane is Cc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c(cc2o1)oc1ccccc13.Cc1nc2cc3c(cc2o1)sc1ccccc13.Cc1nc2cc3c(cc2s1)oc1ccccc13.Cc1nc2cc3c(cc2s1)sc1ccc(S(O)(O)O)cc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1.
What is the InChIKey of 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane?
The InChIKey is JEMRBVLIPONHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C14H10N2O.C14H11NO3S3.C14H9NO2.2C14H9NOS/c1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8;1-7-15-11-5-10-9-4-8(21(16,17)18)2-3-12(9)20-13(10)6-14(11)19-7;1-8-15-11-6-10-9-4-2-3-5-12(9)17-13(10)7-14(11)16-8;1-8-15-11-6-10-9-4-2-3-5-13(9)17-14(10)7-12(11)16-8;1-8-15-11-6-10-9-4-2-3-5-12(9)16-13(10)7-14(11)17-8/h3-8H,1-2H3;2-7,16H,1H3;2-6,16-18H,1H3;3*2-7H,1H3.
What are the key properties of 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane?
2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane has a molecular weight of 1497.80 g/mol, XLogP of 26.15, 1 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzothiazole;2-methyl-[1]benzofuro[3,2-f][1,3]benzoxazole;2-methyl-[1]benzothiolo[3,2-f][1,3]benzoxazole;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-(2-methyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-6-yl)-λ4-sulfane is sourced from PubChem (CID 158893239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).