(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

C13H14N4O3S3 — CID 2661390

IUPAC(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCCSc1nnc(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H14N4O3S3/c1-3-21-12-15-16-13(23-12)22-8(2)11(18)14-9-5-4-6-10(7-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,18)/t8-/m0/s1
InChIKeyYGZBFXBVSKQDRG-QMMMGPOBSA-N
MW370.48 g/mol
LogP3.68
Rot. Bonds7

About (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide

(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 2661390) has the molecular formula C13H14N4O3S3 and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID2661390
Molecular FormulaC13H14N4O3S3
Molecular Weight370.48 g/mol
Exact Mass370.02
IUPAC Name(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCCSc1nnc(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H14N4O3S3/c1-3-21-12-15-16-13(23-12)22-8(2)11(18)14-9-5-4-6-10(7-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,18)/t8-/m0/s1
InChIKeyYGZBFXBVSKQDRG-QMMMGPOBSA-N
XLogP3.68
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.68
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

(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457650
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7883426
N-(3-chloro-2-methylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84877731
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7883538
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 51319427
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 2661390) is (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is CCSc1nnc(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is YGZBFXBVSKQDRG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O3S3/c1-3-21-12-15-16-13(23-12)22-8(2)11(18)14-9-5-4-6-10(7-9)17(19)20/h4-8H,3H2,1-2H3,(H,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide?
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 370.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2661390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).