methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C18H19NO3S2 — CID 18774071

IUPACmethyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H19NO3S2/c1-22-17(21)13-9-7-12(8-10-13)11-15-16(20)19(18(23)24-15)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b15-11+
InChIKeyDIVFWCHRYHBJLA-RVDMUPIBSA-N
MW361.49 g/mol
LogP4.01
Rot. Bonds3

About methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 18774071) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID18774071
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Namemethyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C18H19NO3S2/c1-22-17(21)13-9-7-12(8-10-13)11-15-16(20)19(18(23)24-15)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b15-11+
InChIKeyDIVFWCHRYHBJLA-RVDMUPIBSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate with MolForge

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Related Compounds

3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 126086671
methyl 4-[(Z)-[(2E)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843106
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846639
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
2-[4-[(E)-[3-cyclohexyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6372550
3-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27413245
methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203899
2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 18774187
methyl 4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 1383995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 18774071) is methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is DIVFWCHRYHBJLA-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-22-17(21)13-9-7-12(8-10-13)11-15-16(20)19(18(23)24-15)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3/b15-11+.
What are the key properties of methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 361.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 18774071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).