(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C28H20N2O3S — CID 108747949

IUPAC(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H20N2O3S/c1-18-26(30-28(34-18)20-7-3-2-4-8-20)19-11-14-22(15-12-19)29-25(31)16-13-21-17-33-24-10-6-5-9-23(24)27(21)32/h2-17H,1H3,(H,29,31)/b16-13+
InChIKeyFVUHSFDASDKCQS-DTQAZKPQSA-N
MW464.55 g/mol
LogP6.54
Rot. Bonds5

About (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108747949) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108747949
Molecular FormulaC28H20N2O3S
Molecular Weight464.55 g/mol
Exact Mass464.12
IUPAC Name(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H20N2O3S/c1-18-26(30-28(34-18)20-7-3-2-4-8-20)19-11-14-22(15-12-19)29-25(31)16-13-21-17-33-24-10-6-5-9-23(24)27(21)32/h2-17H,1H3,(H,29,31)/b16-13+
InChIKeyFVUHSFDASDKCQS-DTQAZKPQSA-N
XLogP6.54
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.54
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)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
(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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
3-methyl-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-1-benzofuran-2-carboxamide
CID 108811485
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
benzyl 4-methyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 108794153

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108747949) is (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is Cc1sc(-c2ccccc2)nc1-c1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is FVUHSFDASDKCQS-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H20N2O3S/c1-18-26(30-28(34-18)20-7-3-2-4-8-20)19-11-14-22(15-12-19)29-25(31)16-13-21-17-33-24-10-6-5-9-23(24)27(21)32/h2-17H,1H3,(H,29,31)/b16-13+.
What are the key properties of (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 464.55 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108747949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).