N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C21H16ClFN4O2S2 — CID 50841490

IUPACN-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(-c3ccccc3)nsc2c1=O
InChIInChI=1S/C21H16ClFN4O2S2/c1-2-27-20(29)19-18(17(26-31-19)12-6-4-3-5-7-12)25-21(27)30-11-16(28)24-13-8-9-15(23)14(22)10-13/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyAVLUHNQIRLPMSL-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.06
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 50841490) has the molecular formula C21H16ClFN4O2S2 and a molecular weight of 474.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID50841490
Molecular FormulaC21H16ClFN4O2S2
Molecular Weight474.97 g/mol
Exact Mass474.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(-c3ccccc3)nsc2c1=O
InChIInChI=1S/C21H16ClFN4O2S2/c1-2-27-20(29)19-18(17(26-31-19)12-6-4-3-5-7-12)25-21(27)30-11-16(28)24-13-8-9-15(23)14(22)10-13/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyAVLUHNQIRLPMSL-UHFFFAOYSA-N
XLogP5.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841418
N-(3-methylphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841774
2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841447
methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 50841684
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-phenylacetamide
CID 50841468
N-(2-methoxyphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841730
N-(3-chloro-4-fluorophenyl)-2-[[5-(2-methylpropyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770312
N-[(2R)-butan-2-yl]-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 92899090
N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858199
N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46396630
N-[(2S)-butan-2-yl]-2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 92899092
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727526

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 50841490) is N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(-c3ccccc3)nsc2c1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is AVLUHNQIRLPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S2/c1-2-27-20(29)19-18(17(26-31-19)12-6-4-3-5-7-12)25-21(27)30-11-16(28)24-13-8-9-15(23)14(22)10-13/h3-10H,2,11H2,1H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 474.97 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 50841490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).