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

C16H14N4O3S2 — CID 3128427

IUPAC3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-4-10(6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyAYSRHUJFCKXTHN-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.98
Rot. Bonds5

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

3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 3128427) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID3128427
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIInChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-4-10(6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyAYSRHUJFCKXTHN-UHFFFAOYSA-N
XLogP3.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 3128427) is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid is CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1.
What is the InChIKey of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is AYSRHUJFCKXTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-4-10(6-11)14(22)23/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21).
What are the key properties of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 374.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 3128427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).