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

C15H14N2O3S — CID 81459540

IUPAC(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(NC(=O)c2ccc(C)c(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H14N2O3S/c1-9-3-4-12(7-11(9)5-6-13(18)19)14(20)17-15-16-10(2)8-21-15/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b6-5+
InChIKeyOZHDXGYKXPYHIU-AATRIKPKSA-N
MW302.36 g/mol
LogP3.11
Rot. Bonds4

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

(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81459540) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81459540
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1csc(NC(=O)c2ccc(C)c(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H14N2O3S/c1-9-3-4-12(7-11(9)5-6-13(18)19)14(20)17-15-16-10(2)8-21-15/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b6-5+
InChIKeyOZHDXGYKXPYHIU-AATRIKPKSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.11
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-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684734
3-methoxy-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17425685
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 683754
4-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 47106736
4-iodo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 885062
3,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 1246749
(E)-3-[2-methyl-5-(pentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81488598
3-hydroxy-4-iodo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 104627766
4-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 62173171
3-(3-methylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 44572247
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 65349764
4-[(2-methylpropan-2-yl)oxy]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110761812

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 81459540) is (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is Cc1csc(NC(=O)c2ccc(C)c(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is OZHDXGYKXPYHIU-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-3-4-12(7-11(9)5-6-13(18)19)14(20)17-15-16-10(2)8-21-15/h3-8H,1-2H3,(H,18,19)(H,16,17,20)/b6-5+.
What are the key properties of (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).