2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide

C17H11Cl2FN2OS — CID 46193769

IUPAC2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2ccccc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11Cl2FN2OS/c1-10-9-24-17(21-16(23)12-4-2-3-5-13(12)18)22(10)11-6-7-15(20)14(19)8-11/h2-9H,1H3/b21-17-
InChIKeyHAOXJIUQWPIKMO-FXBPSFAMSA-N
MW381.26 g/mol
LogP5.03
Rot. Bonds2

About 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide

2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 46193769) has the molecular formula C17H11Cl2FN2OS and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID46193769
Molecular FormulaC17H11Cl2FN2OS
Molecular Weight381.26 g/mol
Exact Mass380.00
IUPAC Name2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2ccccc2Cl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11Cl2FN2OS/c1-10-9-24-17(21-16(23)12-4-2-3-5-13(12)18)22(10)11-6-7-15(20)14(19)8-11/h2-9H,1H3/b21-17-
InChIKeyHAOXJIUQWPIKMO-FXBPSFAMSA-N
XLogP5.03
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide (CID 46193769) is 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide is Cc1cs/c(=N\C(=O)c2ccccc2Cl)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is HAOXJIUQWPIKMO-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H11Cl2FN2OS/c1-10-9-24-17(21-16(23)12-4-2-3-5-13(12)18)22(10)11-6-7-15(20)14(19)8-11/h2-9H,1H3/b21-17-.
What are the key properties of 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide?
2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 381.26 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 46193769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).