2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid

C20H15N3O3S — CID 172688327

IUPAC2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cscn2)c2ccccc12
InChIInChI=1S/C20H15N3O3S/c24-19(22-17-7-3-1-6-15(17)20(25)26)16-10-23(9-13-11-27-12-21-13)18-8-4-2-5-14(16)18/h1-8,10-12H,9H2,(H,22,24)(H,25,26)
InChIKeyBIJUPWHHRFXIBI-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.10
Rot. Bonds5

About 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid

2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 172688327) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
PubChem CID172688327
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cscn2)c2ccccc12
InChIInChI=1S/C20H15N3O3S/c24-19(22-17-7-3-1-6-15(17)20(25)26)16-10-23(9-13-11-27-12-21-13)18-8-4-2-5-14(16)18/h1-8,10-12H,9H2,(H,22,24)(H,25,26)
InChIKeyBIJUPWHHRFXIBI-UHFFFAOYSA-N
XLogP4.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-1H-indole-3-carboxylate
CID 952050
2-[1-(2-Acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897376
1-Ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 156805892
1-Ethyl-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162658959
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carboxylic acid
CID 162659862
2-Oxo-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinoline-5-carboxylic acid
CID 22638539
Ethyl 2-[[2-[1-[2-[(2-fluorobenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5019563
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972
5-[4-[[Bis(hydroxymethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindole-3-carboxylic acid
CID 162644108
1-ethyl-5-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162650211
1-Ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162655329
1-Ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indole-3-carboxylic acid
CID 162668995

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid (CID 172688327) is 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2cscn2)c2ccccc12.
What is the InChIKey of 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is BIJUPWHHRFXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c24-19(22-17-7-3-1-6-15(17)20(25)26)16-10-23(9-13-11-27-12-21-13)18-8-4-2-5-14(16)18/h1-8,10-12H,9H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172688327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).