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

C18H14N4O2S3 — CID 135499330

IUPAC(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1nc[nH]c2=O
InChIInChI=1S/C18H14N4O2S3/c1-3-8-21-14-12(15(23)20-9-19-14)26-17(21)13-16(24)22(18(25)27-13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,19,20,23)/b17-13+
InChIKeyUEHOHKLVDQSIPR-GHRIWEEISA-N
MW414.54 g/mol
LogP3.41
Rot. Bonds3

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

(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135499330) has the molecular formula C18H14N4O2S3 and a molecular weight of 414.54 g/mol. Its IUPAC name is (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135499330
Molecular FormulaC18H14N4O2S3
Molecular Weight414.54 g/mol
Exact Mass414.03
IUPAC Name(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1nc[nH]c2=O
InChIInChI=1S/C18H14N4O2S3/c1-3-8-21-14-12(15(23)20-9-19-14)26-17(21)13-16(24)22(18(25)27-13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,19,20,23)/b17-13+
InChIKeyUEHOHKLVDQSIPR-GHRIWEEISA-N
XLogP3.41
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135499330) is (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCN1/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c1nc[nH]c2=O.
What is the InChIKey of (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UEHOHKLVDQSIPR-GHRIWEEISA-N. The full InChI is InChI=1S/C18H14N4O2S3/c1-3-8-21-14-12(15(23)20-9-19-14)26-17(21)13-16(24)22(18(25)27-13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,19,20,23)/b17-13+.
What are the key properties of (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 414.54 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135499330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).