N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide

C19H15N3O3S3 — CID 2013825

IUPACN-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C19H15N3O3S3/c1-12-6-8-14(9-7-12)28(24,25)21-22-18(23)17(27-19(22)26)10-13-11-20-16-5-3-2-4-15(13)16/h2-11,21,23H,1H3
InChIKeyWIICXUJNRKZMAG-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.48
Rot. Bonds4

About N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide

N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide (PubChem CID 2013825) has the molecular formula C19H15N3O3S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
PubChem CID2013825
Molecular FormulaC19H15N3O3S3
Molecular Weight429.55 g/mol
Exact Mass429.03
IUPAC NameN-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C19H15N3O3S3/c1-12-6-8-14(9-7-12)28(24,25)21-22-18(23)17(27-19(22)26)10-13-11-20-16-5-3-2-4-15(13)16/h2-11,21,23H,1H3
InChIKeyWIICXUJNRKZMAG-UHFFFAOYSA-N
XLogP4.48
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
CID 137263303
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
CID 135732685
N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-nitrobenzamide
CID 135421016
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-2-one
CID 170996879
3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137272295
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183
4-hydroxy-5-(indol-3-ylidenemethyl)-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 1322802
(2R)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 136859044
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide (CID 2013825) is N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nn2c(O)c(C=C3C=Nc4ccccc43)sc2=S)cc1.
What is the InChIKey of N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is WIICXUJNRKZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S3/c1-12-6-8-14(9-7-12)28(24,25)21-22-18(23)17(27-19(22)26)10-13-11-20-16-5-3-2-4-15(13)16/h2-11,21,23H,1H3.
What are the key properties of N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2013825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).