N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide

C22H20ClN3O2S2 — CID 92727184

IUPACN-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C22H20ClN3O2S2/c1-3-13(2)24-18(27)12-25-20-19(14-7-6-8-15(23)11-14)30-22(29)26(20)17-10-5-4-9-16(17)21(25)28/h4-11,13H,3,12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyPTMOKVWCKDSIJK-ZDUSSCGKSA-N
MW458.01 g/mol
LogP5.28
Rot. Bonds5

About N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide

N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide (PubChem CID 92727184) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
PubChem CID92727184
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC NameN-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C22H20ClN3O2S2/c1-3-13(2)24-18(27)12-25-20-19(14-7-6-8-15(23)11-14)30-22(29)26(20)17-10-5-4-9-16(17)21(25)28/h4-11,13H,3,12H2,1-2H3,(H,24,27)/t13-/m0/s1
InChIKeyPTMOKVWCKDSIJK-ZDUSSCGKSA-N
XLogP5.28
TPSA55.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727187
3-(3-chlorophenyl)-4-(3,3-dimethyl-2-oxobutyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 22588335
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46925312
2-[3-(4-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
CID 50768303
4-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 92667569
N-ethyl-2-[3-(3-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-(3-methylphenyl)acetamide
CID 46296035
2-[3-(2-fluorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]-N-propylacetamide
CID 50768211
N-[(2R)-butan-2-yl]-2-(2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 51696247
3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881304
4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146045
N-butan-2-yl-2-(5-chloro-3-phenylindazol-1-yl)acetamide
CID 6620038
4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881346

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide (CID 92727184) is N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide is CC[C@H](C)NC(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c12.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The InChIKey is PTMOKVWCKDSIJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-3-13(2)24-18(27)12-25-20-19(14-7-6-8-15(23)11-14)30-22(29)26(20)17-10-5-4-9-16(17)21(25)28/h4-11,13H,3,12H2,1-2H3,(H,24,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide has a molecular weight of 458.01 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide is sourced from PubChem (CID 92727184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).