3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide

C18H13Cl3N2OS — CID 155516250

IUPAC3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cccc(C(=O)/N=c2\scc(C)n2-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl3N2OS/c1-10-4-3-5-12(6-10)17(24)22-18-23(11(2)9-25-18)16-8-14(20)13(19)7-15(16)21/h3-9H,1-2H3/b22-18-
InChIKeyQVQXRTAZNBAILH-PYCFMQQDSA-N
MW411.74 g/mol
LogP5.86
Rot. Bonds2

About 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide

3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide (PubChem CID 155516250) has the molecular formula C18H13Cl3N2OS and a molecular weight of 411.74 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide
PubChem CID155516250
Molecular FormulaC18H13Cl3N2OS
Molecular Weight411.74 g/mol
Exact Mass409.98
IUPAC Name3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cccc(C(=O)/N=c2\scc(C)n2-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl3N2OS/c1-10-4-3-5-12(6-10)17(24)22-18-23(11(2)9-25-18)16-8-14(20)13(19)7-15(16)21/h3-9H,1-2H3/b22-18-
InChIKeyQVQXRTAZNBAILH-PYCFMQQDSA-N
XLogP5.86
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide (CID 155516250) is 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide is Cc1cccc(C(=O)/N=c2\scc(C)n2-c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is QVQXRTAZNBAILH-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H13Cl3N2OS/c1-10-4-3-5-12(6-10)17(24)22-18-23(11(2)9-25-18)16-8-14(20)13(19)7-15(16)21/h3-9H,1-2H3/b22-18-.
What are the key properties of 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide?
3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 411.74 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 155516250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).