(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C23H18N2O3S — CID 108737693

IUPAC(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C23H18N2O3S/c26-21(11-10-17-14-28-20-9-5-4-8-19(20)23(17)27)24-13-18-15-29-22(25-18)12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,24,26)/b11-10+
InChIKeyBCTZSUOSSRYDRI-ZHACJKMWSA-N
MW402.48 g/mol
LogP4.17
Rot. Bonds6

About (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108737693) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108737693
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C23H18N2O3S/c26-21(11-10-17-14-28-20-9-5-4-8-19(20)23(17)27)24-13-18-15-29-22(25-18)12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,24,26)/b11-10+
InChIKeyBCTZSUOSSRYDRI-ZHACJKMWSA-N
XLogP4.17
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108760597
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805840
(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
(E)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108739801
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 108737563
benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 108794153
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-phenoxyacetamide
CID 108737586

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108737693) is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide is O=C(/C=C/c1coc2ccccc2c1=O)NCc1csc(Cc2ccccc2)n1.
What is the InChIKey of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is BCTZSUOSSRYDRI-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-21(11-10-17-14-28-20-9-5-4-8-19(20)23(17)27)24-13-18-15-29-22(25-18)12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H,24,26)/b11-10+.
What are the key properties of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 402.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108737693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).