(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H16N4O2S3 — CID 3004435

IUPAC(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1ncn(C)c2=O
InChIInChI=1S/C19H16N4O2S3/c1-4-9-22-15-13(16(24)21(3)10-20-15)27-18(22)14-17(25)23(19(26)28-14)12-7-5-11(2)6-8-12/h4-8,10H,1,9H2,2-3H3/b18-14+
InChIKeyZAHPAUANMATZDI-NBVRZTHBSA-N
MW428.56 g/mol
LogP3.42
Rot. Bonds3

About (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3004435) has the molecular formula C19H16N4O2S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3004435
Molecular FormulaC19H16N4O2S3
Molecular Weight428.56 g/mol
Exact Mass428.04
IUPAC Name(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1ncn(C)c2=O
InChIInChI=1S/C19H16N4O2S3/c1-4-9-22-15-13(16(24)21(3)10-20-15)27-18(22)14-17(25)23(19(26)28-14)12-7-5-11(2)6-8-12/h4-8,10H,1,9H2,2-3H3/b18-14+
InChIKeyZAHPAUANMATZDI-NBVRZTHBSA-N
XLogP3.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3004435) is (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1ncn(C)c2=O.
What is the InChIKey of (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZAHPAUANMATZDI-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H16N4O2S3/c1-4-9-22-15-13(16(24)21(3)10-20-15)27-18(22)14-17(25)23(19(26)28-14)12-7-5-11(2)6-8-12/h4-8,10H,1,9H2,2-3H3/b18-14+.
What are the key properties of (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 428.56 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3004435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).