(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide

C20H13BrClN3OS — CID 7897820

IUPAC(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C20H13BrClN3OS/c21-16-7-5-13(6-8-16)9-17-12-24-20(27-17)25-19(26)15(11-23)10-14-3-1-2-4-18(14)22/h1-8,10,12H,9H2,(H,24,25,26)/b15-10+
InChIKeyPYCBKRBIISYLLU-XNTDXEJSSA-N
MW458.77 g/mol
LogP5.70
Rot. Bonds5

About (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 7897820) has the molecular formula C20H13BrClN3OS and a molecular weight of 458.77 g/mol. Its IUPAC name is (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID7897820
Molecular FormulaC20H13BrClN3OS
Molecular Weight458.77 g/mol
Exact Mass456.97
IUPAC Name(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
InChIInChI=1S/C20H13BrClN3OS/c21-16-7-5-13(6-8-16)9-17-12-24-20(27-17)25-19(26)15(11-23)10-14-3-1-2-4-18(14)22/h1-8,10,12H,9H2,(H,24,25,26)/b15-10+
InChIKeyPYCBKRBIISYLLU-XNTDXEJSSA-N
XLogP5.70
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 2063047
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 4047095
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3642175
2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide
CID 3879966
(E)-2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide
CID 2062990
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
CID 1180772
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 1143604
3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
CID 3790731
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 7897820) is (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1.
What is the InChIKey of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is PYCBKRBIISYLLU-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H13BrClN3OS/c21-16-7-5-13(6-8-16)9-17-12-24-20(27-17)25-19(26)15(11-23)10-14-3-1-2-4-18(14)22/h1-8,10,12H,9H2,(H,24,25,26)/b15-10+.
What are the key properties of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 458.77 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 7897820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).