ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

C15H11ClN4O3S2 — CID 10453266

IUPACethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1
InChIInChI=1S/C15H11ClN4O3S2/c1-2-23-13(22)12(21)18-14-19-20-15(25-14)24-11-5-6-17-10-7-8(16)3-4-9(10)11/h3-7H,2H2,1H3,(H,18,19,21)
InChIKeyYNUSJSUYCLROOL-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.39
Rot. Bonds4

About ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (PubChem CID 10453266) has the molecular formula C15H11ClN4O3S2 and a molecular weight of 394.87 g/mol. Its IUPAC name is ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
PubChem CID10453266
Molecular FormulaC15H11ClN4O3S2
Molecular Weight394.87 g/mol
Exact Mass394.00
IUPAC Nameethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1
InChIInChI=1S/C15H11ClN4O3S2/c1-2-23-13(22)12(21)18-14-19-20-15(25-14)24-11-5-6-17-10-7-8(16)3-4-9(10)11/h3-7H,2H2,1H3,(H,18,19,21)
InChIKeyYNUSJSUYCLROOL-UHFFFAOYSA-N
XLogP3.39
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 10478086
N-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 11740050
1-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 70829343
4-(difluoromethyl)-N-[5-(7-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 142915621
N'-[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 2727564
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
3-(3,4-dimethoxyphenyl)-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 10456540
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-7-amine
CID 103002541
2-(7-chloroquinolin-4-yl)sulfanylethyl 4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxylate
CID 166336006
3-(7-chloroquinolin-4-yl)sulfanylpropanoic acid
CID 24705650
7-chloro-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]quinoline
CID 67842022
(3S)-3,5-dimethyl-N-(5-quinolin-4-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,2-oxazole-4-carboxamide
CID 142915658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate (CID 10453266) is ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1.
What is the InChIKey of ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is YNUSJSUYCLROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S2/c1-2-23-13(22)12(21)18-14-19-20-15(25-14)24-11-5-6-17-10-7-8(16)3-4-9(10)11/h3-7H,2H2,1H3,(H,18,19,21).
What are the key properties of ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 394.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(7-chloroquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 10453266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).