(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

C11H9ClN4O3S2 — CID 2532130

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nncs1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H9ClN4O3S2/c1-6(21-11-15-13-5-20-11)10(17)14-9-4-7(16(18)19)2-3-8(9)12/h2-6H,1H3,(H,14,17)/t6-/m1/s1
InChIKeyMEDDPRMLUKAHTM-ZCFIWIBFSA-N
MW344.81 g/mol
LogP3.22
Rot. Bonds5

About (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (PubChem CID 2532130) has the molecular formula C11H9ClN4O3S2 and a molecular weight of 344.81 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
PubChem CID2532130
Molecular FormulaC11H9ClN4O3S2
Molecular Weight344.81 g/mol
Exact Mass343.98
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nncs1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H9ClN4O3S2/c1-6(21-11-15-13-5-20-11)10(17)14-9-4-7(16(18)19)2-3-8(9)12/h2-6H,1H3,(H,14,17)/t6-/m1/s1
InChIKeyMEDDPRMLUKAHTM-ZCFIWIBFSA-N
XLogP3.22
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46623230
N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563878
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935663
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592882
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 4593452
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (CID 2532130) is (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is C[C@@H](Sc1nncs1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The InChIKey is MEDDPRMLUKAHTM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H9ClN4O3S2/c1-6(21-11-15-13-5-20-11)10(17)14-9-4-7(16(18)19)2-3-8(9)12/h2-6H,1H3,(H,14,17)/t6-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide has a molecular weight of 344.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 2532130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).