N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide

C18H13Cl2N3O2S — CID 1498089

IUPACN-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
SMILESO=C(NN=c1scc(-c2ccc(Cl)cc2)n1C(=O)CCl)c1ccccc1
InChIInChI=1S/C18H13Cl2N3O2S/c19-10-16(24)23-15(12-6-8-14(20)9-7-12)11-26-18(23)22-21-17(25)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,21,25)
InChIKeyJVNXERWAOFKPHB-UHFFFAOYSA-N
MW406.29 g/mol
LogP3.99
Rot. Bonds4

About N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide

N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide (PubChem CID 1498089) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
PubChem CID1498089
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC NameN-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
SMILESO=C(NN=c1scc(-c2ccc(Cl)cc2)n1C(=O)CCl)c1ccccc1
InChIInChI=1S/C18H13Cl2N3O2S/c19-10-16(24)23-15(12-6-8-14(20)9-7-12)11-26-18(23)22-21-17(25)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,21,25)
InChIKeyJVNXERWAOFKPHB-UHFFFAOYSA-N
XLogP3.99
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-chloroacetyl)-4-(4-hydroxyphenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498090
N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]benzamide
CID 6245045
N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide
CID 98212283
N-[(E)-[4-(4-chlorophenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]acetamide
CID 21178765
N-[(3-acetyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4-methoxybenzamide
CID 1498013
[2-(4-chlorophenyl)imino-4-phenyl-1,3-thiazol-3-yl]-thiophen-2-ylmethanone
CID 4657490
N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108728436
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
CID 66557607
N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 45257670
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 6882945
[4-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazol-3-yl] benzoate
CID 11121587

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide?
The IUPAC name of N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide (CID 1498089) is N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide?
The canonical SMILES for N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide is O=C(NN=c1scc(-c2ccc(Cl)cc2)n1C(=O)CCl)c1ccccc1.
What is the InChIKey of N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide?
The InChIKey is JVNXERWAOFKPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c19-10-16(24)23-15(12-6-8-14(20)9-7-12)11-26-18(23)22-21-17(25)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,21,25).
What are the key properties of N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide?
N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide has a molecular weight of 406.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide is sourced from PubChem (CID 1498089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).