methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C11H7ClN4O5S2 — CID 16654164

IUPACmethyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1nnc(Sc2c(Cl)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H7ClN4O5S2/c1-21-9(18)8(17)13-10-14-15-11(23-10)22-7-5(12)3-2-4-6(7)16(19)20/h2-4H,1H3,(H,13,14,17)
InChIKeyCYSMISRDMUBMMQ-UHFFFAOYSA-N
MW374.79 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 16654164) has the molecular formula C11H7ClN4O5S2 and a molecular weight of 374.79 g/mol. Its IUPAC name is methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID16654164
Molecular FormulaC11H7ClN4O5S2
Molecular Weight374.79 g/mol
Exact Mass373.95
IUPAC Namemethyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1nnc(Sc2c(Cl)cccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H7ClN4O5S2/c1-21-9(18)8(17)13-10-14-15-11(23-10)22-7-5(12)3-2-4-6(7)16(19)20/h2-4H,1H3,(H,13,14,17)
InChIKeyCYSMISRDMUBMMQ-UHFFFAOYSA-N
XLogP2.36
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408
N-[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2930970
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
N-phenyl-5-(2,4,6-trinitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 11981572
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 40682580
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
(3,3-dimethyl-2-oxobutyl) 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 1281951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 16654164) is methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is COC(=O)C(=O)Nc1nnc(Sc2c(Cl)cccc2[N+](=O)[O-])s1.
What is the InChIKey of methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is CYSMISRDMUBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O5S2/c1-21-9(18)8(17)13-10-14-15-11(23-10)22-7-5(12)3-2-4-6(7)16(19)20/h2-4H,1H3,(H,13,14,17).
What are the key properties of methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 374.79 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 16654164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).