O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate

C13H10N2O2S3 — CID 131723303

IUPACO-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate
SMILESC=C1SC(C(=S)OC)C=C1c1nc(-c2ccno2)cs1
InChIInChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6,11H,1H2,2H3
InChIKeyFSJITJVBIYAPFL-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.78
Rot. Bonds3

About O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate

O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate (PubChem CID 131723303) has the molecular formula C13H10N2O2S3 and a molecular weight of 322.44 g/mol. Its IUPAC name is O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate.

Molecular Properties

Compound NameO-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate
PubChem CID131723303
Molecular FormulaC13H10N2O2S3
Molecular Weight322.44 g/mol
Exact Mass321.99
IUPAC NameO-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate
SMILESC=C1SC(C(=S)OC)C=C1c1nc(-c2ccno2)cs1
InChIInChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6,11H,1H2,2H3
InChIKeyFSJITJVBIYAPFL-UHFFFAOYSA-N
XLogP3.78
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-{4-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl}isoxazole
CID 2742520
5-[4-(3-Fluorophenyl)-1,3-thiazol-2-yl]isoxazole
CID 2742521
5-[4-(5-Chlorothiophen-2-yl)-1,3-thiazol-2-yl]-1,2-oxazole
CID 2809465
5-[4-(2,4-Dimethylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole
CID 2742514
5-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole
CID 2742515
5-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-1,2-oxazole
CID 2742511
5-Methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
CID 18537137
5-Methylsulfanyl-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537138
Methyl 4-[[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
CID 54059093
5-(1,3-Thiazol-4-yl)-1,2-oxazole
CID 54338841
Methyl 4-(4-isoxazol-5-yl(1,3-thiazol-2-yl))-5-methylthiothiophene-2-carboxylate
CID 86583850
5-(2-Chloro-1,3-thiazol-4-yl)-1,2-oxazole
CID 89221403

Frequently Asked Questions

What is the IUPAC name of O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate?
The IUPAC name of O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate (CID 131723303) is O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate.
What is the SMILES notation for O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate?
The canonical SMILES for O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate is C=C1SC(C(=S)OC)C=C1c1nc(-c2ccno2)cs1.
What is the InChIKey of O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate?
The InChIKey is FSJITJVBIYAPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S3/c1-7-8(5-11(20-7)13(18)16-2)12-15-9(6-19-12)10-3-4-14-17-10/h3-6,11H,1H2,2H3.
What are the key properties of O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate?
O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate has a molecular weight of 322.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5-methylidene-4-[4-(1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-2H-thiophene-2-carbothioate is sourced from PubChem (CID 131723303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).