(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C22H15BrN2O3S — CID 108804951

IUPAC(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2c1
InChIInChI=1S/C22H15BrN2O3S/c1-13-2-8-19-17(10-13)21(27)15(11-28-19)5-9-20(26)25-22-24-18(12-29-22)14-3-6-16(23)7-4-14/h2-12H,1H3,(H,24,25,26)/b9-5+
InChIKeyBPKUVJQLLMROJL-WEVVVXLNSA-N
MW467.34 g/mol
LogP5.64
Rot. Bonds4

About (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108804951) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108804951
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2c1
InChIInChI=1S/C22H15BrN2O3S/c1-13-2-8-19-17(10-13)21(27)15(11-28-19)5-9-20(26)25-22-24-18(12-29-22)14-3-6-16(23)7-4-14/h2-12H,1H3,(H,24,25,26)/b9-5+
InChIKeyBPKUVJQLLMROJL-WEVVVXLNSA-N
XLogP5.64
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.64
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-(6-methyl-4-oxochromen-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108747679
(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-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108748605
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108748092
3-(furan-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3663869
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108804951) is (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2c1.
What is the InChIKey of (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is BPKUVJQLLMROJL-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c1-13-2-8-19-17(10-13)21(27)15(11-28-19)5-9-20(26)25-22-24-18(12-29-22)14-3-6-16(23)7-4-14/h2-12H,1H3,(H,24,25,26)/b9-5+.
What are the key properties of (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 467.34 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108804951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).