2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid

C12H9BrClN3O3S — CID 61205070

IUPAC2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1ncc(Br)s1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClN3O3S/c13-9-5-15-11(21-9)16-12(20)17(6-10(18)19)8-3-1-7(14)2-4-8/h1-5H,6H2,(H,18,19)(H,15,16,20)
InChIKeyXLBFKGIUGANRPD-UHFFFAOYSA-N
MW390.65 g/mol
LogP3.68
Rot. Bonds4

About 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid

2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid (PubChem CID 61205070) has the molecular formula C12H9BrClN3O3S and a molecular weight of 390.65 g/mol. Its IUPAC name is 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid
PubChem CID61205070
Molecular FormulaC12H9BrClN3O3S
Molecular Weight390.65 g/mol
Exact Mass388.92
IUPAC Name2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1ncc(Br)s1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9BrClN3O3S/c13-9-5-15-11(21-9)16-12(20)17(6-10(18)19)8-3-1-7(14)2-4-8/h1-5H,6H2,(H,18,19)(H,15,16,20)
InChIKeyXLBFKGIUGANRPD-UHFFFAOYSA-N
XLogP3.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-tert-butylamino]acetic acid
CID 79256833
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
CID 66354817
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-cyclopentylamino]acetic acid
CID 61205623
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
CID 61205989
3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61206545
2-bromo-N-(5-bromo-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 107987897
2-amino-N-(5-bromo-1,3-thiazol-2-yl)acetamide
CID 60785743
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
7-amino-N-(5-bromo-1,3-thiazol-2-yl)heptanamide
CID 60783690
2-[4-chloro-N-(2,2-difluoroethylcarbamoyl)anilino]acetic acid
CID 115408035
2-(N-(4-bromobenzoyl)-4-chloroanilino)acetic acid
CID 60825460

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid?
The IUPAC name of 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid (CID 61205070) is 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid is O=C(O)CN(C(=O)Nc1ncc(Br)s1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid?
The InChIKey is XLBFKGIUGANRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3S/c13-9-5-15-11(21-9)16-12(20)17(6-10(18)19)8-3-1-7(14)2-4-8/h1-5H,6H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid?
2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid has a molecular weight of 390.65 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-chloroanilino]acetic acid is sourced from PubChem (CID 61205070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).