methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate

C15H16N4O5S2 — CID 5214878

IUPACmethyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCC(SCC(=O)OC)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H16N4O5S2/c1-3-11(25-8-12(20)24-2)13(21)16-15-18-17-14(26-15)9-5-4-6-10(7-9)19(22)23/h4-7,11H,3,8H2,1-2H3,(H,16,18,21)
InChIKeyRQZXNBGUPYSATB-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.74
Rot. Bonds8

About methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate

methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (PubChem CID 5214878) has the molecular formula C15H16N4O5S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
PubChem CID5214878
Molecular FormulaC15H16N4O5S2
Molecular Weight396.45 g/mol
Exact Mass396.06
IUPAC Namemethyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
SMILESCCC(SCC(=O)OC)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C15H16N4O5S2/c1-3-11(25-8-12(20)24-2)13(21)16-15-18-17-14(26-15)9-5-4-6-10(7-9)19(22)23/h4-7,11H,3,8H2,1-2H3,(H,16,18,21)
InChIKeyRQZXNBGUPYSATB-UHFFFAOYSA-N
XLogP2.74
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 41056983
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 42223970
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
ethyl 2-[(2S)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163803
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
CID 42757863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate (CID 5214878) is methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is CCC(SCC(=O)OC)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
The InChIKey is RQZXNBGUPYSATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S2/c1-3-11(25-8-12(20)24-2)13(21)16-15-18-17-14(26-15)9-5-4-6-10(7-9)19(22)23/h4-7,11H,3,8H2,1-2H3,(H,16,18,21).
What are the key properties of methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate?
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate has a molecular weight of 396.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 5214878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).