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

C19H13N5O3S — CID 3606787

IUPAC2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
SMILESN#CC(=CNc1ccccc1C(N)=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H13N5O3S/c20-9-13(10-22-16-7-2-1-6-15(16)18(21)25)19-23-17(11-28-19)12-4-3-5-14(8-12)24(26)27/h1-8,10-11,22H,(H2,21,25)
InChIKeyGMXBBFOHPNXXIV-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.79
Rot. Bonds6

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

2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide (PubChem CID 3606787) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
PubChem CID3606787
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
SMILESN#CC(=CNc1ccccc1C(N)=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H13N5O3S/c20-9-13(10-22-16-7-2-1-6-15(16)18(21)25)19-23-17(11-28-19)12-4-3-5-14(8-12)24(26)27/h1-8,10-11,22H,(H2,21,25)
InChIKeyGMXBBFOHPNXXIV-UHFFFAOYSA-N
XLogP3.79
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.79
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

(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3473096
(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2856378
(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253270
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3641351
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The IUPAC name of 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide (CID 3606787) is 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide.
What is the SMILES notation for 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The canonical SMILES for 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide is N#CC(=CNc1ccccc1C(N)=O)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
The InChIKey is GMXBBFOHPNXXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c20-9-13(10-22-16-7-2-1-6-15(16)18(21)25)19-23-17(11-28-19)12-4-3-5-14(8-12)24(26)27/h1-8,10-11,22H,(H2,21,25).
What are the key properties of 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide?
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide has a molecular weight of 391.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide is sourced from PubChem (CID 3606787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).