3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C15H14N2O3S — CID 76907016

IUPAC3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ncc(CNC(=O)c2ccc(C=CC(=O)O)cc2)s1
InChIInChI=1S/C15H14N2O3S/c1-10-16-8-13(21-10)9-17-15(20)12-5-2-11(3-6-12)4-7-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyMDYWNTFFOLOMOC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.48
Rot. Bonds5

About 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907016) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907016
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ncc(CNC(=O)c2ccc(C=CC(=O)O)cc2)s1
InChIInChI=1S/C15H14N2O3S/c1-10-16-8-13(21-10)9-17-15(20)12-5-2-11(3-6-12)4-7-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyMDYWNTFFOLOMOC-UHFFFAOYSA-N
XLogP2.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855026
6-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 66462161
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 86835946
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86836166
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 86836292
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76994692
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-(propylamino)pyridine-3-carboxamide
CID 62176173
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 103598368
3,4,5-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63189301
4-bromo-N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropyl]benzamide
CID 86825632

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 76907016) is 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cc1ncc(CNC(=O)c2ccc(C=CC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is MDYWNTFFOLOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-16-8-13(21-10)9-17-15(20)12-5-2-11(3-6-12)4-7-14(18)19/h2-8H,9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).