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

C15H12N4O5S2 — CID 53337442

IUPACmethyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NNC(C)=O)sc(=S)n3c2c1
InChIInChI=1S/C15H12N4O5S2/c1-6(20)17-18-13(22)10-11-16-12(21)8-4-3-7(14(23)24-2)5-9(8)19(11)15(25)26-10/h3-5H,1-2H3,(H,16,21)(H,17,20)(H,18,22)
InChIKeyJAPBANUZMOYDLK-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.14
Rot. Bonds2

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

methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (PubChem CID 53337442) has the molecular formula C15H12N4O5S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
PubChem CID53337442
Molecular FormulaC15H12N4O5S2
Molecular Weight392.42 g/mol
Exact Mass392.02
IUPAC Namemethyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NNC(C)=O)sc(=S)n3c2c1
InChIInChI=1S/C15H12N4O5S2/c1-6(20)17-18-13(22)10-11-16-12(21)8-4-3-7(14(23)24-2)5-9(8)19(11)15(25)26-10/h3-5H,1-2H3,(H,16,21)(H,17,20)(H,18,22)
InChIKeyJAPBANUZMOYDLK-UHFFFAOYSA-N
XLogP1.14
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760590
methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760468
methyl 3-[(3-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 5048011
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-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760550
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760569
5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 22588325
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
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
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
5-oxo-N-prop-2-enyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 3648514
7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50762026

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The IUPAC name of methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (CID 53337442) is methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The canonical SMILES for methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NNC(C)=O)sc(=S)n3c2c1.
What is the InChIKey of methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The InChIKey is JAPBANUZMOYDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S2/c1-6(20)17-18-13(22)10-11-16-12(21)8-4-3-7(14(23)24-2)5-9(8)19(11)15(25)26-10/h3-5H,1-2H3,(H,16,21)(H,17,20)(H,18,22).
What are the key properties of methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(acetamidocarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is sourced from PubChem (CID 53337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).