3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C18H11N5O4S — CID 3659604

IUPAC3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1cccc([N+](=O)[O-])c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H11N5O4S/c19-9-13(10-20-14-4-2-6-16(8-14)23(26)27)18-21-17(11-28-18)12-3-1-5-15(7-12)22(24)25/h1-8,10-11,20H
InChIKeyUIDCBODGDUQCRU-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.60
Rot. Bonds6

About 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3659604) has the molecular formula C18H11N5O4S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3659604
Molecular FormulaC18H11N5O4S
Molecular Weight393.38 g/mol
Exact Mass393.05
IUPAC Name3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1cccc([N+](=O)[O-])c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H11N5O4S/c19-9-13(10-20-14-4-2-6-16(8-14)23(26)27)18-21-17(11-28-18)12-3-1-5-15(7-12)22(24)25/h1-8,10-11,20H
InChIKeyUIDCBODGDUQCRU-UHFFFAOYSA-N
XLogP4.60
TPSA134.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3473096
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6283092
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787
(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253270
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172
(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2856378
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 4050480
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3659604) is 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1cccc([N+](=O)[O-])c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is UIDCBODGDUQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O4S/c19-9-13(10-20-14-4-2-6-16(8-14)23(26)27)18-21-17(11-28-18)12-3-1-5-15(7-12)22(24)25/h1-8,10-11,20H.
What are the key properties of 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 393.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3659604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).