N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate

C30H26N4O4S — CID 132969179

IUPACN,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
SMILESCN(C)C=O.N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C27H19N3O3S.C3H7NO/c28-16-23(15-19-7-3-1-4-8-19)26(32)33-17-25(31)30-27-29-24(18-34-27)22-13-11-21(12-14-22)20-9-5-2-6-10-20;1-4(2)3-5/h1-15,18H,17H2,(H,29,30,31);3H,1-2H3/b23-15-;
InChIKeyDQMSCVYFLHZEDP-HNALGXGESA-N
MW538.63 g/mol
LogP5.27
Rot. Bonds8

About N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate

N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate (PubChem CID 132969179) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound NameN,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
PubChem CID132969179
Molecular FormulaC30H26N4O4S
Molecular Weight538.63 g/mol
Exact Mass538.17
IUPAC NameN,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
SMILESCN(C)C=O.N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIInChI=1S/C27H19N3O3S.C3H7NO/c28-16-23(15-19-7-3-1-4-8-19)26(32)33-17-25(31)30-27-29-24(18-34-27)22-13-11-21(12-14-22)20-9-5-2-6-10-20;1-4(2)3-5/h1-15,18H,17H2,(H,29,30,31);3H,1-2H3/b23-15-;
InChIKeyDQMSCVYFLHZEDP-HNALGXGESA-N
XLogP5.27
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-methylbenzoate
CID 23989459
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 2357989
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-(2-cyanophenoxy)acetate
CID 23764293
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 3-phenylpropanoate
CID 23851559
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The IUPAC name of N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate (CID 132969179) is N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate is CN(C)C=O.N#C/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1.
What is the InChIKey of N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
The InChIKey is DQMSCVYFLHZEDP-HNALGXGESA-N. The full InChI is InChI=1S/C27H19N3O3S.C3H7NO/c28-16-23(15-19-7-3-1-4-8-19)26(32)33-17-25(31)30-27-29-24(18-34-27)22-13-11-21(12-14-22)20-9-5-2-6-10-20;1-4(2)3-5/h1-15,18H,17H2,(H,29,30,31);3H,1-2H3/b23-15-;.
What are the key properties of N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate?
N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate has a molecular weight of 538.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] (Z)-2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 132969179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).