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

C20H17ClN2O3S — CID 1231898

IUPAC(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C20H17ClN2O3S/c1-25-17-9-3-13(11-18(17)26-2)4-10-19(24)23-20-22-16(12-27-20)14-5-7-15(21)8-6-14/h3-12H,1-2H3,(H,22,23,24)/b10-4+
InChIKeyLREJIJGLVXLUAB-ONNFQVAWSA-N
MW400.89 g/mol
LogP5.13
Rot. Bonds6

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

(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1231898) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1231898
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC
InChIInChI=1S/C20H17ClN2O3S/c1-25-17-9-3-13(11-18(17)26-2)4-10-19(24)23-20-22-16(12-27-20)14-5-7-15(21)8-6-14/h3-12H,1-2H3,(H,22,23,24)/b10-4+
InChIKeyLREJIJGLVXLUAB-ONNFQVAWSA-N
XLogP5.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1231898) is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC.
What is the InChIKey of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LREJIJGLVXLUAB-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-25-17-9-3-13(11-18(17)26-2)4-10-19(24)23-20-22-16(12-27-20)14-5-7-15(21)8-6-14/h3-12H,1-2H3,(H,22,23,24)/b10-4+.
What are the key properties of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 400.89 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1231898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).