2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole

C11H7ClN2O2S — CID 153354646

IUPAC2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C/c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H7ClN2O2S/c12-9-3-1-8(2-4-9)11-13-10(7-17-11)5-6-14(15)16/h1-7H/b6-5+
InChIKeyTWMDVYZCEMIRDA-AATRIKPKSA-N
MW266.71 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole

2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole (PubChem CID 153354646) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole
PubChem CID153354646
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C/c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H7ClN2O2S/c12-9-3-1-8(2-4-9)11-13-10(7-17-11)5-6-14(15)16/h1-7H/b6-5+
InChIKeyTWMDVYZCEMIRDA-AATRIKPKSA-N
XLogP3.71
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole (CID 153354646) is 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole is O=[N+]([O-])/C=C/c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole?
The InChIKey is TWMDVYZCEMIRDA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-9-3-1-8(2-4-9)11-13-10(7-17-11)5-6-14(15)16/h1-7H/b6-5+.
What are the key properties of 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole?
2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole has a molecular weight of 266.71 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole is sourced from PubChem (CID 153354646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).