N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

C17H9Cl2N3O2S2 — CID 46285169

IUPACN-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C17H9Cl2N3O2S2/c18-8-5-9(19)7-10(6-8)20-16(24)13-14-21-15(23)11-3-1-2-4-12(11)22(14)17(25)26-13/h1-7H,(H,20,24)(H,21,23)
InChIKeyVOIUDFIMXTXMSS-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.13
Rot. Bonds2

About N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide

N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 46285169) has the molecular formula C17H9Cl2N3O2S2 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID46285169
Molecular FormulaC17H9Cl2N3O2S2
Molecular Weight422.32 g/mol
Exact Mass420.95
IUPAC NameN-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C17H9Cl2N3O2S2/c18-8-5-9(19)7-10(6-8)20-16(24)13-14-21-15(23)11-3-1-2-4-12(11)22(14)17(25)26-13/h1-7H,(H,20,24)(H,21,23)
InChIKeyVOIUDFIMXTXMSS-UHFFFAOYSA-N
XLogP5.13
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 46285169) is N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is VOIUDFIMXTXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2S2/c18-8-5-9(19)7-10(6-8)20-16(24)13-14-21-15(23)11-3-1-2-4-12(11)22(14)17(25)26-13/h1-7H,(H,20,24)(H,21,23).
What are the key properties of N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 422.32 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 46285169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).