2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H12BrN3O3S — CID 66374282

IUPAC2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20)
InChIKeyCCYAQUDKWKJHHH-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374282) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374282
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20)
InChIKeyCCYAQUDKWKJHHH-UHFFFAOYSA-N
XLogP2.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-iodophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373706
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
N-benzyl-2-[2-(phenylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 129052685
2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379765
2-[2-[(5-bromo-2-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107729424
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-phenyl-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317790
2-[2-[(2-fluoro-6-hydroxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107013694
2-[2-[(1-methylpyrazol-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374301
1-(3-chlorophenyl)-3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110446875
1-(3-chlorophenyl)-3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]urea
CID 110317792

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374282) is 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)Nc1cccc(Br)c1.
What is the InChIKey of 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CCYAQUDKWKJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-8-2-1-3-9(6-8)16-13(20)15-5-4-11-17-10(7-21-11)12(18)19/h1-3,6-7H,4-5H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 370.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).