[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate

C18H11ClN2O3S4 — CID 5384158

IUPAC[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1-n1s/c(=N/OC(=O)c2sc3ccccc3c2Cl)sc1=S
InChIInChI=1S/C18H11ClN2O3S4/c1-23-12-8-4-3-7-11(12)21-18(25)27-17(28-21)20-24-16(22)15-14(19)10-6-2-5-9-13(10)26-15/h2-9H,1H3/b20-17+
InChIKeyCBUMZXDSQCEHBF-LVZFUZTISA-N
MW467.02 g/mol
LogP5.88
Rot. Bonds4

About [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate

[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 5384158) has the molecular formula C18H11ClN2O3S4 and a molecular weight of 467.02 g/mol. Its IUPAC name is [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID5384158
Molecular FormulaC18H11ClN2O3S4
Molecular Weight467.02 g/mol
Exact Mass465.93
IUPAC Name[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1-n1s/c(=N/OC(=O)c2sc3ccccc3c2Cl)sc1=S
InChIInChI=1S/C18H11ClN2O3S4/c1-23-12-8-4-3-7-11(12)21-18(25)27-17(28-21)20-24-16(22)15-14(19)10-6-2-5-9-13(10)26-15/h2-9H,1H3/b20-17+
InChIKeyCBUMZXDSQCEHBF-LVZFUZTISA-N
XLogP5.88
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(cyclododecylideneamino) 3-chloro-1-benzothiophene-2-carboxylate
CID 2801801
3-chloro-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 60537223
[(Z)-1-thiophen-2-ylethylideneamino] 3-chloro-1-benzothiophene-2-carboxylate
CID 6233138
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate (CID 5384158) is [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate is COc1ccccc1-n1s/c(=N/OC(=O)c2sc3ccccc3c2Cl)sc1=S.
What is the InChIKey of [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CBUMZXDSQCEHBF-LVZFUZTISA-N. The full InChI is InChI=1S/C18H11ClN2O3S4/c1-23-12-8-4-3-7-11(12)21-18(25)27-17(28-21)20-24-16(22)15-14(19)10-6-2-5-9-13(10)26-15/h2-9H,1H3/b20-17+.
What are the key properties of [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate?
[(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 467.02 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2-methoxyphenyl)-3-sulfanylidene-1,4,2-dithiazolidin-5-ylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5384158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).