(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C19H13Cl2N3OS2 — CID 2381741

IUPAC(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)s1
InChIInChI=1S/C19H13Cl2N3OS2/c1-11-2-4-15(26-11)8-13(9-22)18(25)24-19-23-10-16(27-19)7-12-6-14(20)3-5-17(12)21/h2-6,8,10H,7H2,1H3,(H,23,24,25)/b13-8+
InChIKeyGHRKKRDZPGLXMX-MDWZMJQESA-N
MW434.37 g/mol
LogP5.96
Rot. Bonds5

About (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 2381741) has the molecular formula C19H13Cl2N3OS2 and a molecular weight of 434.37 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID2381741
Molecular FormulaC19H13Cl2N3OS2
Molecular Weight434.37 g/mol
Exact Mass432.99
IUPAC Name(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)s1
InChIInChI=1S/C19H13Cl2N3OS2/c1-11-2-4-15(26-11)8-13(9-22)18(25)24-19-23-10-16(27-19)7-12-6-14(20)3-5-17(12)21/h2-6,8,10H,7H2,1H3,(H,23,24,25)/b13-8+
InChIKeyGHRKKRDZPGLXMX-MDWZMJQESA-N
XLogP5.96
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2328068
(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328067
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328066
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 3311815
2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enamide
CID 3393948
(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 6173447
2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 3311957
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4673747
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
CID 1180772
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 2381741) is (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)s1.
What is the InChIKey of (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is GHRKKRDZPGLXMX-MDWZMJQESA-N. The full InChI is InChI=1S/C19H13Cl2N3OS2/c1-11-2-4-15(26-11)8-13(9-22)18(25)24-19-23-10-16(27-19)7-12-6-14(20)3-5-17(12)21/h2-6,8,10H,7H2,1H3,(H,23,24,25)/b13-8+.
What are the key properties of (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 434.37 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 2381741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).