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

C12H12N4O4S2 — CID 8935663

IUPAC(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S2/c1-7(22-12-15-13-6-21-12)11(17)14-9-4-3-8(20-2)5-10(9)16(18)19/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1
InChIKeyRRUYRBGMTNOORD-SSDOTTSWSA-N
MW340.39 g/mol
LogP2.57
Rot. Bonds6

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

(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (PubChem CID 8935663) has the molecular formula C12H12N4O4S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
PubChem CID8935663
Molecular FormulaC12H12N4O4S2
Molecular Weight340.39 g/mol
Exact Mass340.03
IUPAC Name(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nncs2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O4S2/c1-7(22-12-15-13-6-21-12)11(17)14-9-4-3-8(20-2)5-10(9)16(18)19/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1
InChIKeyRRUYRBGMTNOORD-SSDOTTSWSA-N
XLogP2.57
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.57
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

(2S)-N-(2-methyl-4-propan-2-yloxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 94627097
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957888
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
(2R)-N-(2,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935846
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 31613825
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
N-(2-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51141818
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 51682190
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (CID 8935663) is (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is COc1ccc(NC(=O)[C@@H](C)Sc2nncs2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The InChIKey is RRUYRBGMTNOORD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12N4O4S2/c1-7(22-12-15-13-6-21-12)11(17)14-9-4-3-8(20-2)5-10(9)16(18)19/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1.
What are the key properties of (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide has a molecular weight of 340.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 8935663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).