4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid

C17H14N4O4S2 — CID 11989643

IUPAC4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(C(=O)Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H14N4O4S2/c1-8-13(27-17(18-8)19-9(2)22)12-7-26-15(21-12)14(23)20-11-5-3-10(4-6-11)16(24)25/h3-7H,1-2H3,(H,20,23)(H,24,25)(H,18,19,22)
InChIKeyCJSJHYCJPONXBA-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.48
Rot. Bonds5

About 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid

4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid (PubChem CID 11989643) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
PubChem CID11989643
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(C(=O)Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H14N4O4S2/c1-8-13(27-17(18-8)19-9(2)22)12-7-26-15(21-12)14(23)20-11-5-3-10(4-6-11)16(24)25/h3-7H,1-2H3,(H,20,23)(H,24,25)(H,18,19,22)
InChIKeyCJSJHYCJPONXBA-UHFFFAOYSA-N
XLogP3.48
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid (CID 11989643) is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid is CC(=O)Nc1nc(C)c(-c2csc(C(=O)Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
The InChIKey is CJSJHYCJPONXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-8-13(27-17(18-8)19-9(2)22)12-7-26-15(21-12)14(23)20-11-5-3-10(4-6-11)16(24)25/h3-7H,1-2H3,(H,20,23)(H,24,25)(H,18,19,22).
What are the key properties of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid?
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid has a molecular weight of 402.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11989643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).