(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H25NO4S2 — CID 140714326

IUPAC(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOC1CCCC(N2C(=O)/C(=C/C3CCC(O)C(O)C3)SC2=S)C1
InChIInChI=1S/C17H25NO4S2/c1-22-12-4-2-3-11(9-12)18-16(21)15(24-17(18)23)8-10-5-6-13(19)14(20)7-10/h8,10-14,19-20H,2-7,9H2,1H3/b15-8-
InChIKeyVKQHDVOZYVUTQU-NVNXTCNLSA-N
MW371.52 g/mol
LogP2.21
Rot. Bonds3

About (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 140714326) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID140714326
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Name(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOC1CCCC(N2C(=O)/C(=C/C3CCC(O)C(O)C3)SC2=S)C1
InChIInChI=1S/C17H25NO4S2/c1-22-12-4-2-3-11(9-12)18-16(21)15(24-17(18)23)8-10-5-6-13(19)14(20)7-10/h8,10-14,19-20H,2-7,9H2,1H3/b15-8-
InChIKeyVKQHDVOZYVUTQU-NVNXTCNLSA-N
XLogP2.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 140714326) is (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COC1CCCC(N2C(=O)/C(=C/C3CCC(O)C(O)C3)SC2=S)C1.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VKQHDVOZYVUTQU-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-22-12-4-2-3-11(9-12)18-16(21)15(24-17(18)23)8-10-5-6-13(19)14(20)7-10/h8,10-14,19-20H,2-7,9H2,1H3/b15-8-.
What are the key properties of (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.52 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxycyclohexyl)methylidene]-3-(3-methoxycyclohexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 140714326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).