methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate

C20H14ClN3O5S2 — CID 50760569

IUPACmethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)ccc4OC)sc(=S)n3c2c1
InChIInChI=1S/C20H14ClN3O5S2/c1-28-14-6-4-10(21)8-12(14)22-18(26)15-16-23-17(25)11-5-3-9(19(27)29-2)7-13(11)24(16)20(30)31-15/h3-8H,1-2H3,(H,22,26)(H,23,25)
InChIKeyGUUZOOORQJKKTI-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.27
Rot. Bonds4

About methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate

methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (PubChem CID 50760569) has the molecular formula C20H14ClN3O5S2 and a molecular weight of 475.94 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
PubChem CID50760569
Molecular FormulaC20H14ClN3O5S2
Molecular Weight475.94 g/mol
Exact Mass475.01
IUPAC Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)ccc4OC)sc(=S)n3c2c1
InChIInChI=1S/C20H14ClN3O5S2/c1-28-14-6-4-10(21)8-12(14)22-18(26)15-16-23-17(25)11-5-3-9(19(27)29-2)7-13(11)24(16)20(30)31-15/h3-8H,1-2H3,(H,22,26)(H,23,25)
InChIKeyGUUZOOORQJKKTI-UHFFFAOYSA-N
XLogP4.27
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-4-iodobenzamide
CID 1047673
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
3-chloro-N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225752
N-(5-chloro-2-methoxyphenyl)-1-methylpyrrole-3-carboxamide
CID 110762736
N-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110694390
4-chloro-N-(5-chloro-2-methoxyphenyl)-3-iodobenzamide
CID 38886565
5-chloro-N-(5-chloro-2-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625735
N-(5-chloro-2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47208307
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-3-hydroxybenzoate
CID 108767153
N-(5-chloro-2-methoxyphenyl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 30858986
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
5,6-dichloro-N-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide
CID 4856255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (CID 50760569) is methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)ccc4OC)sc(=S)n3c2c1.
What is the InChIKey of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The InChIKey is GUUZOOORQJKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5S2/c1-28-14-6-4-10(21)8-12(14)22-18(26)15-16-23-17(25)11-5-3-9(19(27)29-2)7-13(11)24(16)20(30)31-15/h3-8H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate has a molecular weight of 475.94 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is sourced from PubChem (CID 50760569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).