(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

C15H11ClN4O4S2 — CID 2592882

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN4O4S2/c1-8(26-15-19-18-14(24-15)12-3-2-6-25-12)13(21)17-11-7-9(20(22)23)4-5-10(11)16/h2-8H,1H3,(H,17,21)/t8-/m0/s1
InChIKeyBBEYTNUFYBBZRC-QMMMGPOBSA-N
MW410.86 g/mol
LogP4.48
Rot. Bonds6

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (PubChem CID 2592882) has the molecular formula C15H11ClN4O4S2 and a molecular weight of 410.86 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
PubChem CID2592882
Molecular FormulaC15H11ClN4O4S2
Molecular Weight410.86 g/mol
Exact Mass409.99
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H11ClN4O4S2/c1-8(26-15-19-18-14(24-15)12-3-2-6-25-12)13(21)17-11-7-9(20(22)23)4-5-10(11)16/h2-8H,1H3,(H,17,21)/t8-/m0/s1
InChIKeyBBEYTNUFYBBZRC-QMMMGPOBSA-N
XLogP4.48
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.48
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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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 78723149
(2S)-N-(2-methylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592979
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592868
N-(2-chloro-4-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981707
(2R)-N-(2-methoxyphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7981748
(2R)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7981765
2-[[(2R)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8557167
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanehydrazide
CID 63591351
(2S)-N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 40616881
(2R)-N-(3-bromophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 8556634
N-(2-chloro-4-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46789692

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (CID 2592882) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2cccs2)o1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is BBEYTNUFYBBZRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11ClN4O4S2/c1-8(26-15-19-18-14(24-15)12-3-2-6-25-12)13(21)17-11-7-9(20(22)23)4-5-10(11)16/h2-8H,1H3,(H,17,21)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 410.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 2592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).