3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one

C16H9ClN2OS2 — CID 22425044

IUPAC3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1[nH]c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc12
InChIInChI=1S/C16H9ClN2OS2/c17-11-7-3-1-5-9(11)13-14-18-15(20)10-6-2-4-8-12(10)19(14)16(21)22-13/h1-8H,(H,18,20)
InChIKeyBTCQMKAHJKYLGR-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.89
Rot. Bonds1

About 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one

3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 22425044) has the molecular formula C16H9ClN2OS2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID22425044
Molecular FormulaC16H9ClN2OS2
Molecular Weight344.85 g/mol
Exact Mass343.98
IUPAC Name3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1[nH]c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc12
InChIInChI=1S/C16H9ClN2OS2/c17-11-7-3-1-5-9(11)13-14-18-15(20)10-6-2-4-8-12(10)19(14)16(21)22-13/h1-8H,(H,18,20)
InChIKeyBTCQMKAHJKYLGR-UHFFFAOYSA-N
XLogP4.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 22425044) is 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=c1[nH]c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc12.
What is the InChIKey of 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is BTCQMKAHJKYLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS2/c17-11-7-3-1-5-9(11)13-14-18-15(20)10-6-2-4-8-12(10)19(14)16(21)22-13/h1-8H,(H,18,20).
What are the key properties of 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 344.85 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 22425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).