8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C23H21ClN4O3S2 — CID 3480867

IUPAC8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H21ClN4O3S2/c1-12(2)26-22(31)18-19-27-21(30)16-8-5-14(11-17(16)28(19)23(32)33-18)20(29)25-10-9-13-3-6-15(24)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyGGLMVIHIBPJDDO-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.34
Rot. Bonds6

About 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 3480867) has the molecular formula C23H21ClN4O3S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID3480867
Molecular FormulaC23H21ClN4O3S2
Molecular Weight501.03 g/mol
Exact Mass500.07
IUPAC Name8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H21ClN4O3S2/c1-12(2)26-22(31)18-19-27-21(30)16-8-5-14(11-17(16)28(19)23(32)33-18)20(29)25-10-9-13-3-6-15(24)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyGGLMVIHIBPJDDO-UHFFFAOYSA-N
XLogP4.34
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The IUPAC name of 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 3480867) is 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The canonical SMILES for 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12.
What is the InChIKey of 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is GGLMVIHIBPJDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S2/c1-12(2)26-22(31)18-19-27-21(30)16-8-5-14(11-17(16)28(19)23(32)33-18)20(29)25-10-9-13-3-6-15(24)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,26,31)(H,27,30).
What are the key properties of 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 501.03 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(4-chlorophenyl)ethyl]-5-oxo-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 3480867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).