2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile

C19H13N3O3S — CID 23800147

IUPAC2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-2-4-13(5-3-12)17-11-26-19(21-17)16(10-20)18(23)14-6-8-15(9-7-14)22(24)25/h2-9,11,16H,1H3
InChIKeyXFWURGVGYPBCNT-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.52
Rot. Bonds5

About 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile (PubChem CID 23800147) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
PubChem CID23800147
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-2-4-13(5-3-12)17-11-26-19(21-17)16(10-20)18(23)14-6-8-15(9-7-14)22(24)25/h2-9,11,16H,1H3
InChIKeyXFWURGVGYPBCNT-UHFFFAOYSA-N
XLogP4.52
TPSA96.89 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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile (CID 23800147) is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile is Cc1ccc(-c2csc(C(C#N)C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is XFWURGVGYPBCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-12-2-4-13(5-3-12)17-11-26-19(21-17)16(10-20)18(23)14-6-8-15(9-7-14)22(24)25/h2-9,11,16H,1H3.
What are the key properties of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile?
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 363.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 23800147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).