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

C19H13N3O2S — CID 5289782

IUPAC(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c1-13-5-7-15(8-6-13)18-12-25-19(21-18)16(11-20)9-14-3-2-4-17(10-14)22(23)24/h2-10,12H,1H3/b16-9+
InChIKeyPKJHLAVCIQMFEW-CXUHLZMHSA-N
MW347.40 g/mol
LogP5.09
Rot. Bonds4

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

(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 5289782) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID5289782
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c1-13-5-7-15(8-6-13)18-12-25-19(21-18)16(11-20)9-14-3-2-4-17(10-14)22(23)24/h2-10,12H,1H3/b16-9+
InChIKeyPKJHLAVCIQMFEW-CXUHLZMHSA-N
XLogP5.09
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 2856303
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135470826
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 2856470
(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6283092
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (CID 5289782) is (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is PKJHLAVCIQMFEW-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H13N3O2S/c1-13-5-7-15(8-6-13)18-12-25-19(21-18)16(11-20)9-14-3-2-4-17(10-14)22(23)24/h2-10,12H,1H3/b16-9+.
What are the key properties of (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 347.40 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5289782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).