methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate

C20H15N3O4S2 — CID 50760590

IUPACmethyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(C)cc4)sc(=S)n3c2c1
InChIInChI=1S/C20H15N3O4S2/c1-10-3-6-12(7-4-10)21-18(25)15-16-22-17(24)13-8-5-11(19(26)27-2)9-14(13)23(16)20(28)29-15/h3-9H,1-2H3,(H,21,25)(H,22,24)
InChIKeyYAUQDEPKRIOQOR-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.92
Rot. Bonds3

About methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate

methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (PubChem CID 50760590) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
PubChem CID50760590
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Namemethyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(C)cc4)sc(=S)n3c2c1
InChIInChI=1S/C20H15N3O4S2/c1-10-3-6-12(7-4-10)21-18(25)15-16-22-17(24)13-8-5-11(19(26)27-2)9-14(13)23(16)20(28)29-15/h3-9H,1-2H3,(H,21,25)(H,22,24)
InChIKeyYAUQDEPKRIOQOR-UHFFFAOYSA-N
XLogP3.92
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The IUPAC name of methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (CID 50760590) is methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The canonical SMILES for methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(C)cc4)sc(=S)n3c2c1.
What is the InChIKey of methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The InChIKey is YAUQDEPKRIOQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c1-10-3-6-12(7-4-10)21-18(25)15-16-22-17(24)13-8-5-11(19(26)27-2)9-14(13)23(16)20(28)29-15/h3-9H,1-2H3,(H,21,25)(H,22,24).
What are the key properties of methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is sourced from PubChem (CID 50760590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).