(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12N2OS2 — CID 1391577

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1
InChIInChI=1S/C16H12N2OS2/c1-11-4-6-12(7-5-11)9-14-15(19)18(16(20)21-14)13-3-2-8-17-10-13/h2-10H,1H3/b14-9-
InChIKeyROKQKIDRUDIHEA-ZROIWOOFSA-N
MW312.42 g/mol
LogP3.80
Rot. Bonds2

About (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1391577) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1391577
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1
InChIInChI=1S/C16H12N2OS2/c1-11-4-6-12(7-5-11)9-14-15(19)18(16(20)21-14)13-3-2-8-17-10-13/h2-10H,1H3/b14-9-
InChIKeyROKQKIDRUDIHEA-ZROIWOOFSA-N
XLogP3.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1391577) is (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2\SC(=S)N(c3cccnc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ROKQKIDRUDIHEA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H12N2OS2/c1-11-4-6-12(7-5-11)9-14-15(19)18(16(20)21-14)13-3-2-8-17-10-13/h2-10H,1H3/b14-9-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1391577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).