2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid

C13H12BrN3O3S — CID 66388543

IUPAC2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid
SMILESNCCc1nc(C(=O)Nc2cc(Br)ccc2C(=O)O)cs1
InChIInChI=1S/C13H12BrN3O3S/c14-7-1-2-8(13(19)20)9(5-7)17-12(18)10-6-21-11(16-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,17,18)(H,19,20)
InChIKeyPTTQRBLRPMCXIK-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.36
Rot. Bonds5

About 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid

2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid (PubChem CID 66388543) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid
PubChem CID66388543
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid
SMILESNCCc1nc(C(=O)Nc2cc(Br)ccc2C(=O)O)cs1
InChIInChI=1S/C13H12BrN3O3S/c14-7-1-2-8(13(19)20)9(5-7)17-12(18)10-6-21-11(16-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,17,18)(H,19,20)
InChIKeyPTTQRBLRPMCXIK-UHFFFAOYSA-N
XLogP2.36
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 107795142
2-(2-aminoethyl)-N-(4-bromo-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 66389198
2-(2-aminoethyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66373606
2-(2-aminoethyl)-N-(3-carbamoyl-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66390219
2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376863
2-(2-aminoethyl)-N-(3-hydroxy-2,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 66390225
2-(2-aminoethyl)-N-(5-bromo-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 66389270
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
2-(2-aminoethyl)-N-(4-fluoro-2-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66389147
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120641148
2-(2-aminoethyl)-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617706
2-(2-aminoethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]-1,3-thiazole-4-carboxamide
CID 120634539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid?
The IUPAC name of 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid (CID 66388543) is 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid is NCCc1nc(C(=O)Nc2cc(Br)ccc2C(=O)O)cs1.
What is the InChIKey of 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid?
The InChIKey is PTTQRBLRPMCXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-7-1-2-8(13(19)20)9(5-7)17-12(18)10-6-21-11(16-10)3-4-15/h1-2,5-6H,3-4,15H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid?
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid has a molecular weight of 370.23 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 66388543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).