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

C21H17N3O6S2 — CID 50760550

IUPACmethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(OC)ccc4OC)sc(=S)n3c2c1
InChIInChI=1S/C21H17N3O6S2/c1-28-11-5-7-15(29-2)13(9-11)22-19(26)16-17-23-18(25)12-6-4-10(20(27)30-3)8-14(12)24(17)21(31)32-16/h4-9H,1-3H3,(H,22,26)(H,23,25)
InChIKeyKCEKAIMUDGAKIQ-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.63
Rot. Bonds5

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

methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (PubChem CID 50760550) has the molecular formula C21H17N3O6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
PubChem CID50760550
Molecular FormulaC21H17N3O6S2
Molecular Weight471.52 g/mol
Exact Mass471.06
IUPAC Namemethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(OC)ccc4OC)sc(=S)n3c2c1
InChIInChI=1S/C21H17N3O6S2/c1-28-11-5-7-15(29-2)13(9-11)22-19(26)16-17-23-18(25)12-6-4-10(20(27)30-3)8-14(12)24(17)21(31)32-16/h4-9H,1-3H3,(H,22,26)(H,23,25)
InChIKeyKCEKAIMUDGAKIQ-UHFFFAOYSA-N
XLogP3.63
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566
N-(2,5-dimethoxyphenyl)-1-ethyl-2-sulfanylidene-3H-benzimidazole-5-carboxamide
CID 17392150
N-(2,5-dimethoxyphenyl)-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide
CID 20855954
N-(2,5-dimethoxyphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 40567340
N-(2,5-dimethoxyphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46798733
N-(2,5-dimethoxyphenyl)-6-oxo-1H-pyridine-2-carboxamide
CID 107362719
N-(2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918722
dimethyl 5-[(2,5-dimethoxyphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 1298005
N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
N-(2,5-dimethoxyphenyl)-1-ethyl-2-methyl-4-oxoquinoline-6-carboxamide
CID 42534786

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The IUPAC name of methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate (CID 50760550) is methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The canonical SMILES for methyl 3-[(2,5-dimethoxyphenyl)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(OC)ccc4OC)sc(=S)n3c2c1.
What is the InChIKey of methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
The InChIKey is KCEKAIMUDGAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S2/c1-28-11-5-7-15(29-2)13(9-11)22-19(26)16-17-23-18(25)12-6-4-10(20(27)30-3)8-14(12)24(17)21(31)32-16/h4-9H,1-3H3,(H,22,26)(H,23,25).
What are the key properties of methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate?
methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate has a molecular weight of 471.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate is sourced from PubChem (CID 50760550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).