N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C16H15ClN4O2S2 — CID 20961837

IUPACN-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1
InChIInChI=1S/C16H15ClN4O2S2/c1-2-14-20-21-15(23)7-10(18-16(21)25-14)8-24-9-13(22)19-12-6-4-3-5-11(12)17/h3-7H,2,8-9H2,1H3,(H,19,22)
InChIKeyLDWXHAARBWFFRA-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.24
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 20961837) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID20961837
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC NameN-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1
InChIInChI=1S/C16H15ClN4O2S2/c1-2-14-20-21-15(23)7-10(18-16(21)25-14)8-24-9-13(22)19-12-6-4-3-5-11(12)17/h3-7H,2,8-9H2,1H3,(H,19,22)
InChIKeyLDWXHAARBWFFRA-UHFFFAOYSA-N
XLogP3.24
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 20961837) is N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is CCc1nn2c(=O)cc(CSCC(=O)Nc3ccccc3Cl)nc2s1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is LDWXHAARBWFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c1-2-14-20-21-15(23)7-10(18-16(21)25-14)8-24-9-13(22)19-12-6-4-3-5-11(12)17/h3-7H,2,8-9H2,1H3,(H,19,22).
What are the key properties of N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 394.91 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 20961837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).