(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H14N2O2S3 — CID 155814979

IUPAC(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(O)c1cnc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)s1
InChIInChI=1S/C16H14N2O2S3/c1-10(19)13-8-17-14(22-13)7-12-15(20)18(16(21)23-12)9-11-5-3-2-4-6-11/h2-8,10,19H,9H2,1H3/b12-7-
InChIKeyXGQCYVWXLQPLON-GHXNOFRVSA-N
MW362.50 g/mol
LogP3.60
Rot. Bonds4

About (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155814979) has the molecular formula C16H14N2O2S3 and a molecular weight of 362.50 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155814979
Molecular FormulaC16H14N2O2S3
Molecular Weight362.50 g/mol
Exact Mass362.02
IUPAC Name(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(O)c1cnc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)s1
InChIInChI=1S/C16H14N2O2S3/c1-10(19)13-8-17-14(22-13)7-12-15(20)18(16(21)23-12)9-11-5-3-2-4-6-11/h2-8,10,19H,9H2,1H3/b12-7-
InChIKeyXGQCYVWXLQPLON-GHXNOFRVSA-N
XLogP3.60
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155814979) is (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(O)c1cnc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)s1.
What is the InChIKey of (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XGQCYVWXLQPLON-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H14N2O2S3/c1-10(19)13-8-17-14(22-13)7-12-15(20)18(16(21)23-12)9-11-5-3-2-4-6-11/h2-8,10,19H,9H2,1H3/b12-7-.
What are the key properties of (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155814979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).