3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C15H16BrN3O3S — CID 122093549

IUPAC3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCc1cc(Cc2cnc(NC(=O)NCCC(=O)O)s2)ccc1Br
InChIInChI=1S/C15H16BrN3O3S/c1-9-6-10(2-3-12(9)16)7-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyUVPZCGZHMWPHHS-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.40
Rot. Bonds6

About 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122093549) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122093549
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESCc1cc(Cc2cnc(NC(=O)NCCC(=O)O)s2)ccc1Br
InChIInChI=1S/C15H16BrN3O3S/c1-9-6-10(2-3-12(9)16)7-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyUVPZCGZHMWPHHS-UHFFFAOYSA-N
XLogP3.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-(carbamoylamino)pentanamide
CID 60515117
4-amino-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119295773
3-[[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074623
N-[2-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55843482
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 55845141
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 52648387
4-acetyl-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 55845271
N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-butanoylpiperidine-4-carboxamide
CID 55880655
4-[[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122074596
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122074680

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 122093549) is 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is Cc1cc(Cc2cnc(NC(=O)NCCC(=O)O)s2)ccc1Br.
What is the InChIKey of 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is UVPZCGZHMWPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-9-6-10(2-3-12(9)16)7-11-8-18-15(23-11)19-14(22)17-5-4-13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122093549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).