3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide

C14H13ClN2O2S2 — CID 6895247

IUPAC3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide
SMILESCOc1sc(SC)cc1/C=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-19-14-10(7-12(20-2)21-14)8-16-17-13(18)9-4-3-5-11(15)6-9/h3-8H,1-2H3,(H,17,18)/b16-8+
InChIKeyZESOXEGVZGEEKT-LZYBPNLTSA-N
MW340.86 g/mol
LogP3.90
Rot. Bonds5

About 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide

3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide (PubChem CID 6895247) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide
PubChem CID6895247
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide
SMILESCOc1sc(SC)cc1/C=N/NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-19-14-10(7-12(20-2)21-14)8-16-17-13(18)9-4-3-5-11(15)6-9/h3-8H,1-2H3,(H,17,18)/b16-8+
InChIKeyZESOXEGVZGEEKT-LZYBPNLTSA-N
XLogP3.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
methyl 2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9231447
3-chloro-N-[(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 693396
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 139078702
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 5407450
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
3-chloro-N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]benzamide
CID 50855655
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide (CID 6895247) is 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide is COc1sc(SC)cc1/C=N/NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide?
The InChIKey is ZESOXEGVZGEEKT-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-19-14-10(7-12(20-2)21-14)8-16-17-13(18)9-4-3-5-11(15)6-9/h3-8H,1-2H3,(H,17,18)/b16-8+.
What are the key properties of 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide?
3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide has a molecular weight of 340.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(2-methoxy-5-methylsulfanylthiophen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 6895247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).