2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide

C25H27N3O2S2 — CID 2138094

IUPAC2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12
InChIInChI=1S/C25H27N3O2S2/c1-4-14-26(15-5-2)21(29)16-27-23-22(18-11-7-6-10-17(18)3)32-25(31)28(23)20-13-9-8-12-19(20)24(27)30/h6-13H,4-5,14-16H2,1-3H3
InChIKeyQMHDPJBJTXBCQD-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.67
Rot. Bonds7

About 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide

2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide (PubChem CID 2138094) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide
PubChem CID2138094
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12
InChIInChI=1S/C25H27N3O2S2/c1-4-14-26(15-5-2)21(29)16-27-23-22(18-11-7-6-10-17(18)3)32-25(31)28(23)20-13-9-8-12-19(20)24(27)30/h6-13H,4-5,14-16H2,1-3H3
InChIKeyQMHDPJBJTXBCQD-UHFFFAOYSA-N
XLogP5.67
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide?
The IUPAC name of 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide (CID 2138094) is 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12.
What is the InChIKey of 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide?
The InChIKey is QMHDPJBJTXBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-4-14-26(15-5-2)21(29)16-27-23-22(18-11-7-6-10-17(18)3)32-25(31)28(23)20-13-9-8-12-19(20)24(27)30/h6-13H,4-5,14-16H2,1-3H3.
What are the key properties of 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide?
2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide has a molecular weight of 465.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropylacetamide is sourced from PubChem (CID 2138094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).