4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C23H19N3O3S — CID 142463479

IUPAC4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H19N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyVCHHUEDFQRLWNW-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.92
Rot. Bonds6

About 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463479) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463479
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H19N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyVCHHUEDFQRLWNW-UHFFFAOYSA-N
XLogP4.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463479) is 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is VCHHUEDFQRLWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).