2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide

C17H13N3O2S3 — CID 46175389

IUPAC2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide
SMILESCSc1nc2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2s1
InChIInChI=1S/C17H13N3O2S3/c1-23-17-19-13-8-7-12(10-15(13)24-17)25(21,22)20-14-6-2-4-11-5-3-9-18-16(11)14/h2-10,20H,1H3
InChIKeyVJNLCZZAPNUMEC-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.37
Rot. Bonds4

About 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide

2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 46175389) has the molecular formula C17H13N3O2S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID46175389
Molecular FormulaC17H13N3O2S3
Molecular Weight387.51 g/mol
Exact Mass387.02
IUPAC Name2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide
SMILESCSc1nc2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2s1
InChIInChI=1S/C17H13N3O2S3/c1-23-17-19-13-8-7-12(10-15(13)24-17)25(21,22)20-14-6-2-4-11-5-3-9-18-16(11)14/h2-10,20H,1H3
InChIKeyVJNLCZZAPNUMEC-UHFFFAOYSA-N
XLogP4.37
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(quinolin-8-yl)thiophene-2-sulfonamide
CID 830459
Gsk872
CID 54674134
N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)thiophene-2-sulfonamide
CID 16194568
N-1,3-Benzothiazol-5-yl-6-(methylsulfonyl)-4-quinolinamine
CID 54673693
4-methyl-N-(5-thiophen-3-ylquinolin-8-yl)benzenesulfonamide
CID 118873482
N-(2-methyl-5-(thiazolo[5,4-b]pyridin-2-yl)phenyl)ethanesulfonamide
CID 5310341
N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)thiophene-2-sulfonamide
CID 5310576
5-ethyl-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)thiophene-2-sulfonamide
CID 9550341
2-methyl-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzo[d]thiazole-6-sulfonamide
CID 12006124
N-[2-methyl-5-(2-thiazolo[5,4-b]pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 12006140
2-methyl-N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzo[d]thiazole-6-sulfonamide
CID 12006170
2-methyl-N-(2-methyl-3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzo[d]thiazole-6-sulfonamide
CID 12006183

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide (CID 46175389) is 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide is CSc1nc2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2s1.
What is the InChIKey of 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is VJNLCZZAPNUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S3/c1-23-17-19-13-8-7-12(10-15(13)24-17)25(21,22)20-14-6-2-4-11-5-3-9-18-16(11)14/h2-10,20H,1H3.
What are the key properties of 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide?
2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 387.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-quinolin-8-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 46175389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).