4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide

C16H16N4O3S3 — CID 18521946

IUPAC4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3sccc3C)s2)cc1
InChIInChI=1S/C16H16N4O3S3/c1-9-7-8-24-13(9)12(21)14-15(17)20-16(25-14)19-10-3-5-11(6-4-10)26(22,23)18-2/h3-8,18H,17H2,1-2H3,(H,19,20)
InChIKeyVJDQOVBBWJZBQI-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.98
Rot. Bonds6

About 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide

4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 18521946) has the molecular formula C16H16N4O3S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID18521946
Molecular FormulaC16H16N4O3S3
Molecular Weight408.53 g/mol
Exact Mass408.04
IUPAC Name4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3sccc3C)s2)cc1
InChIInChI=1S/C16H16N4O3S3/c1-9-7-8-24-13(9)12(21)14-15(17)20-16(25-14)19-10-3-5-11(6-4-10)26(22,23)18-2/h3-8,18H,17H2,1-2H3,(H,19,20)
InChIKeyVJDQOVBBWJZBQI-UHFFFAOYSA-N
XLogP2.98
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide (CID 18521946) is 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3sccc3C)s2)cc1.
What is the InChIKey of 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is VJDQOVBBWJZBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S3/c1-9-7-8-24-13(9)12(21)14-15(17)20-16(25-14)19-10-3-5-11(6-4-10)26(22,23)18-2/h3-8,18H,17H2,1-2H3,(H,19,20).
What are the key properties of 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide?
4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 408.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(3-methylthiophene-2-carbonyl)-1,3-thiazol-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 18521946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).