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

C22H18N4O3S — CID 146501182

IUPAC4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C22H18N4O3S/c1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h2-11,13H,12H2,1H3,(H,24,27)(H,28,29)
InChIKeySLBUKVTXJRXTLF-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.31
Rot. Bonds6

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

4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501182) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501182
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C22H18N4O3S/c1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h2-11,13H,12H2,1H3,(H,24,27)(H,28,29)
InChIKeySLBUKVTXJRXTLF-UHFFFAOYSA-N
XLogP4.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 146501182) is 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(-c3cccnc3)n2)c1.
What is the InChIKey of 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is SLBUKVTXJRXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-9-19(20(27)24-17-6-4-15(5-7-17)22(28)29)26(11-14)12-18-13-30-21(25-18)16-3-2-8-23-10-16/h2-11,13H,12H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 418.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).