methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate

C18H13NO3S3 — CID 139661591

IUPACmethyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C18H13NO3S3/c1-22-17(21)12-7-3-5-9-14(12)24-13-8-4-2-6-11(13)10-15-16(20)19-18(23)25-15/h2-10H,1H3,(H,19,20,23)
InChIKeyOIWIIVZAUXLEOG-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.11
Rot. Bonds4

About methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate

methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate (PubChem CID 139661591) has the molecular formula C18H13NO3S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
PubChem CID139661591
Molecular FormulaC18H13NO3S3
Molecular Weight387.51 g/mol
Exact Mass387.01
IUPAC Namemethyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C18H13NO3S3/c1-22-17(21)12-7-3-5-9-14(12)24-13-8-4-2-6-11(13)10-15-16(20)19-18(23)25-15/h2-10H,1H3,(H,19,20,23)
InChIKeyOIWIIVZAUXLEOG-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661577
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1238544
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
(5Z)-5-[[2-(methylaminooxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878617
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
2-[2-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylmethyl]phenoxy]acetic acid
CID 139661553
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829045
(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946615
(5Z)-5-[[2-(4-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19701707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate (CID 139661591) is methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1C=C1SC(=S)NC1=O.
What is the InChIKey of methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate?
The InChIKey is OIWIIVZAUXLEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S3/c1-22-17(21)12-7-3-5-9-14(12)24-13-8-4-2-6-11(13)10-15-16(20)19-18(23)25-15/h2-10H,1H3,(H,19,20,23).
What are the key properties of methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate?
methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate has a molecular weight of 387.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 139661591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).