7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one

C16H15N3O2S2 — CID 50761996

IUPAC7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C(=O)N3CCCC3)sc(=S)n12
InChIInChI=1S/C16H15N3O2S2/c1-9-4-5-11-10(8-9)14(20)17-13-12(23-16(22)19(11)13)15(21)18-6-2-3-7-18/h4-5,8H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyXGCQWFMPTPFTGA-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.12
Rot. Bonds1

About 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one

7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 50761996) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID50761996
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)[nH]c1c(C(=O)N3CCCC3)sc(=S)n12
InChIInChI=1S/C16H15N3O2S2/c1-9-4-5-11-10(8-9)14(20)17-13-12(23-16(22)19(11)13)15(21)18-6-2-3-7-18/h4-5,8H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyXGCQWFMPTPFTGA-UHFFFAOYSA-N
XLogP3.12
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 50761996) is 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)[nH]c1c(C(=O)N3CCCC3)sc(=S)n12.
What is the InChIKey of 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is XGCQWFMPTPFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-9-4-5-11-10(8-9)14(20)17-13-12(23-16(22)19(11)13)15(21)18-6-2-3-7-18/h4-5,8H,2-3,6-7H2,1H3,(H,17,20).
What are the key properties of 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 345.45 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(pyrrolidine-1-carbonyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 50761996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).