N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide

C20H18ClFN2O4S — CID 46193770

IUPACN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)/N=c2\scc(C)n2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C20H18ClFN2O4S/c1-11-10-29-20(24(11)13-5-6-15(22)14(21)9-13)23-19(25)12-7-16(26-2)18(28-4)17(8-12)27-3/h5-10H,1-4H3/b23-20-
InChIKeySPGYTQGCWBLHIL-ATJXCDBQSA-N
MW436.89 g/mol
LogP4.41
Rot. Bonds5

About N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide

N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide (PubChem CID 46193770) has the molecular formula C20H18ClFN2O4S and a molecular weight of 436.89 g/mol. Its IUPAC name is N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide
PubChem CID46193770
Molecular FormulaC20H18ClFN2O4S
Molecular Weight436.89 g/mol
Exact Mass436.07
IUPAC NameN-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)/N=c2\scc(C)n2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C20H18ClFN2O4S/c1-11-10-29-20(24(11)13-5-6-15(22)14(21)9-13)23-19(25)12-7-16(26-2)18(28-4)17(8-12)27-3/h5-10H,1-4H3/b23-20-
InChIKeySPGYTQGCWBLHIL-ATJXCDBQSA-N
XLogP4.41
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide (CID 46193770) is N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)/N=c2\scc(C)n2-c2ccc(F)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The InChIKey is SPGYTQGCWBLHIL-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S/c1-11-10-29-20(24(11)13-5-6-15(22)14(21)9-13)23-19(25)12-7-16(26-2)18(28-4)17(8-12)27-3/h5-10H,1-4H3/b23-20-.
What are the key properties of N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide has a molecular weight of 436.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46193770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).