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

C27H18N2O3S — CID 108727461

IUPAC(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H18N2O3S/c30-25(15-12-20-16-32-24-9-5-4-8-22(24)26(20)31)28-21-13-10-18(11-14-21)23-17-33-27(29-23)19-6-2-1-3-7-19/h1-17H,(H,28,30)/b15-12+
InChIKeyRXWGVOCYTANMDT-NTCAYCPXSA-N
MW450.52 g/mol
LogP6.24
Rot. Bonds5

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

(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (PubChem CID 108727461) has the molecular formula C27H18N2O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
PubChem CID108727461
Molecular FormulaC27H18N2O3S
Molecular Weight450.52 g/mol
Exact Mass450.10
IUPAC Name(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1coc2ccccc2c1=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H18N2O3S/c30-25(15-12-20-16-32-24-9-5-4-8-22(24)26(20)31)28-21-13-10-18(11-14-21)23-17-33-27(29-23)19-6-2-1-3-7-19/h1-17H,(H,28,30)/b15-12+
InChIKeyRXWGVOCYTANMDT-NTCAYCPXSA-N
XLogP6.24
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 56.24
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

(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108748092
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
(E)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108739801
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108747679
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-3-(2,4-dichlorophenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751443
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
(E)-3-(4-oxochromen-3-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]prop-2-enamide
CID 108747825
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (CID 108727461) is (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is O=C(/C=C/c1coc2ccccc2c1=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is RXWGVOCYTANMDT-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H18N2O3S/c30-25(15-12-20-16-32-24-9-5-4-8-22(24)26(20)31)28-21-13-10-18(11-14-21)23-17-33-27(29-23)19-6-2-1-3-7-19/h1-17H,(H,28,30)/b15-12+.
What are the key properties of (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?
(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 108727461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).