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

C18H13N3O2S2 — CID 3648794

IUPACN-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C18H13N3O2S2/c22-16-12-8-4-5-9-13(12)21-15(20-16)14(25-18(21)24)17(23)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,22)
InChIKeyOACZIVHRPRHJJX-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.50
Rot. Bonds3

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

N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (PubChem CID 3648794) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
PubChem CID3648794
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC NameN-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C18H13N3O2S2/c22-16-12-8-4-5-9-13(12)21-15(20-16)14(25-18(21)24)17(23)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,22)
InChIKeyOACZIVHRPRHJJX-UHFFFAOYSA-N
XLogP3.50
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.50
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-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The IUPAC name of N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide (CID 3648794) is N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide.
What is the SMILES notation for N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The canonical SMILES for N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is O=C(NCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
The InChIKey is OACZIVHRPRHJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c22-16-12-8-4-5-9-13(12)21-15(20-16)14(25-18(21)24)17(23)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,23)(H,20,22).
What are the key properties of N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide?
N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide has a molecular weight of 367.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide is sourced from PubChem (CID 3648794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).