N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide

C18H13ClN4O5S — CID 15987522

IUPACN-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1
InChIInChI=1S/C18H13ClN4O5S/c1-10(24)20-12-4-2-3-11(7-12)17-21-22-18(28-17)29-9-16(25)14-8-13(23(26)27)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeyHTVQJHUZCUMWNI-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.23
Rot. Bonds7

About N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide

N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide (PubChem CID 15987522) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide
PubChem CID15987522
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC NameN-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1
InChIInChI=1S/C18H13ClN4O5S/c1-10(24)20-12-4-2-3-11(7-12)17-21-22-18(28-17)29-9-16(25)14-8-13(23(26)27)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,24)
InChIKeyHTVQJHUZCUMWNI-UHFFFAOYSA-N
XLogP4.23
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide (CID 15987522) is N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1.
What is the InChIKey of N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
The InChIKey is HTVQJHUZCUMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c1-10(24)20-12-4-2-3-11(7-12)17-21-22-18(28-17)29-9-16(25)14-8-13(23(26)27)5-6-15(14)19/h2-8H,9H2,1H3,(H,20,24).
What are the key properties of N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide?
N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide has a molecular weight of 432.85 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2-chloro-5-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 15987522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).