4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid

C20H15N3O3S — CID 162670567

IUPAC4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1c(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H15N3O3S/c1-12-18(27-20-22-15-4-2-3-5-16(15)23(12)20)17(24)10-11-21-14-8-6-13(7-9-14)19(25)26/h2-11,21H,1H3,(H,25,26)/b11-10+
InChIKeyIGJDMWJLDFPSOU-ZHACJKMWSA-N
MW377.43 g/mol
LogP4.36
Rot. Bonds5

About 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid

4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 162670567) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID162670567
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCc1c(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C20H15N3O3S/c1-12-18(27-20-22-15-4-2-3-5-16(15)23(12)20)17(24)10-11-21-14-8-6-13(7-9-14)19(25)26/h2-11,21H,1H3,(H,25,26)/b11-10+
InChIKeyIGJDMWJLDFPSOU-ZHACJKMWSA-N
XLogP4.36
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid (CID 162670567) is 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid is Cc1c(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is IGJDMWJLDFPSOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12-18(27-20-22-15-4-2-3-5-16(15)23(12)20)17(24)10-11-21-14-8-6-13(7-9-14)19(25)26/h2-11,21H,1H3,(H,25,26)/b11-10+.
What are the key properties of 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 162670567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).