N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

C20H15N5O3S — CID 3473096

IUPACN-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13(26)23-17-7-5-16(6-8-17)22-11-15(10-21)20-24-19(12-29-20)14-3-2-4-18(9-14)25(27)28/h2-9,11-12,22H,1H3,(H,23,26)
InChIKeyNFFOMRVNEXFZIB-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.65
Rot. Bonds6

About N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide

N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (PubChem CID 3473096) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
PubChem CID3473096
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13(26)23-17-7-5-16(6-8-17)22-11-15(10-21)20-24-19(12-29-20)14-3-2-4-18(9-14)25(27)28/h2-9,11-12,22H,1H3,(H,23,26)
InChIKeyNFFOMRVNEXFZIB-UHFFFAOYSA-N
XLogP4.65
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 5335498
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481
N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 4050480
(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6283092
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253270

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide (CID 3473096) is N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is CC(=O)Nc1ccc(NC=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
The InChIKey is NFFOMRVNEXFZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-13(26)23-17-7-5-16(6-8-17)22-11-15(10-21)20-24-19(12-29-20)14-3-2-4-18(9-14)25(27)28/h2-9,11-12,22H,1H3,(H,23,26).
What are the key properties of N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide?
N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide has a molecular weight of 405.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide is sourced from PubChem (CID 3473096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).