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

C20H15N3O4S2 — CID 50760468

IUPACmethyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccccc4)sc(=S)n3c2c1
InChIInChI=1S/C20H15N3O4S2/c1-27-19(26)12-7-8-13-14(9-12)23-16(22-17(13)24)15(29-20(23)28)18(25)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyNIFRYPBETYUSPT-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.29
Rot. Bonds4

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

methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (PubChem CID 50760468) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
PubChem CID50760468
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Namemethyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccccc4)sc(=S)n3c2c1
InChIInChI=1S/C20H15N3O4S2/c1-27-19(26)12-7-8-13-14(9-12)23-16(22-17(13)24)15(29-20(23)28)18(25)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,25)(H,22,24)
InChIKeyNIFRYPBETYUSPT-UHFFFAOYSA-N
XLogP3.29
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 53337442
methyl 3-[(3-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 5048011
methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760550
5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 6624255
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760569
3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664420
N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 4525723
5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 3648514
7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761634
3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 46369215
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588342

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The IUPAC name of methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (CID 50760468) is methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The canonical SMILES for methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccccc4)sc(=S)n3c2c1.
What is the InChIKey of methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The InChIKey is NIFRYPBETYUSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c1-27-19(26)12-7-8-13-14(9-12)23-16(22-17(13)24)15(29-20(23)28)18(25)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,25)(H,22,24).
What are the key properties of methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
methyl 3-(benzylcarbamoyl)-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 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is sourced from PubChem (CID 50760468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).