methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate

C12H10N2O3S2 — CID 6909012

IUPACmethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H10N2O3S2/c1-17-11(16)9-4-2-8(3-5-9)6-13-14-10(15)7-19-12(14)18/h2-6H,7H2,1H3/b13-6+
InChIKeyISALZAJMQISURN-AWNIVKPZSA-N
MW294.36 g/mol
LogP1.67
Rot. Bonds3

About methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate

methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate (PubChem CID 6909012) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
PubChem CID6909012
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Namemethyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C12H10N2O3S2/c1-17-11(16)9-4-2-8(3-5-9)6-13-14-10(15)7-19-12(14)18/h2-6H,7H2,1H3/b13-6+
InChIKeyISALZAJMQISURN-AWNIVKPZSA-N
XLogP1.67
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757749
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51851921
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
CID 2083432
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
3-[(Z)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353179
3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2731306
2-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate (CID 6909012) is methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2C(=O)CSC2=S)cc1.
What is the InChIKey of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate?
The InChIKey is ISALZAJMQISURN-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-17-11(16)9-4-2-8(3-5-9)6-13-14-10(15)7-19-12(14)18/h2-6H,7H2,1H3/b13-6+.
What are the key properties of methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate?
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate has a molecular weight of 294.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate is sourced from PubChem (CID 6909012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).