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

C20H16N2O3S — CID 22148145

IUPAC(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(-c2ccccc2)sc1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H16N2O3S/c1-13-17(26-19(21-13)15-10-6-3-7-11-15)12-16(20(24)25)22-18(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,22,23)(H,24,25)/b16-12+
InChIKeyYLAKNWJMUCJPSH-FOWTUZBSSA-N
MW364.43 g/mol
LogP3.97
Rot. Bonds5

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

(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 22148145) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID22148145
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1nc(-c2ccccc2)sc1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H16N2O3S/c1-13-17(26-19(21-13)15-10-6-3-7-11-15)12-16(20(24)25)22-18(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,22,23)(H,24,25)/b16-12+
InChIKeyYLAKNWJMUCJPSH-FOWTUZBSSA-N
XLogP3.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.97
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

(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
CID 11784437
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
2-benzamido-3-naphthalen-1-ylprop-2-enoic acid
CID 1099149
(Z)-2-benzamido-3-(2-hydroxy-3-phenylphenyl)prop-2-enoic acid
CID 58631482
N'-[4-(dimethylamino)benzoyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 78784342
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
(Z)-2-benzamido-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-enoic acid
CID 58631824

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 22148145) is (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1nc(-c2ccccc2)sc1/C=C(/NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is YLAKNWJMUCJPSH-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-13-17(26-19(21-13)15-10-6-3-7-11-15)12-16(20(24)25)22-18(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,22,23)(H,24,25)/b16-12+.
What are the key properties of (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 364.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 22148145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).