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

C19H13N3O3S — CID 2855900

IUPAC3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H13N3O3S/c1-25-17-7-2-4-13(9-17)8-15(11-20)19-21-18(12-26-19)14-5-3-6-16(10-14)22(23)24/h2-10,12H,1H3
InChIKeyKOPLNJQPKLGQRI-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.79
Rot. Bonds5

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

3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2855900) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2855900
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(C=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H13N3O3S/c1-25-17-7-2-4-13(9-17)8-15(11-20)19-21-18(12-26-19)14-5-3-6-16(10-14)22(23)24/h2-10,12H,1H3
InChIKeyKOPLNJQPKLGQRI-UHFFFAOYSA-N
XLogP4.79
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 2856303
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 2856470
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7459825
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3591574
4-[2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157957
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2855900) is 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(C=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is KOPLNJQPKLGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-25-17-7-2-4-13(9-17)8-15(11-20)19-21-18(12-26-19)14-5-3-6-16(10-14)22(23)24/h2-10,12H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 363.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2855900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).