ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C23H20N4O3S2 — CID 29176284

IUPACethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)s1
InChIInChI=1S/C23H20N4O3S2/c1-3-30-20(28)13-31-23-27-26-22(32-23)25-21(29)17-12-19(15-10-8-14(2)9-11-15)24-18-7-5-4-6-16(17)18/h4-12H,3,13H2,1-2H3,(H,25,26,29)
InChIKeyYXOVIBKNOOPWRX-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.97
Rot. Bonds7

About ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 29176284) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID29176284
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Nameethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)s1
InChIInChI=1S/C23H20N4O3S2/c1-3-30-20(28)13-31-23-27-26-22(32-23)25-21(29)17-12-19(15-10-8-14(2)9-11-15)24-18-7-5-4-6-16(17)18/h4-12H,3,13H2,1-2H3,(H,25,26,29)
InChIKeyYXOVIBKNOOPWRX-UHFFFAOYSA-N
XLogP4.97
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
2-(4-methylphenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 55810221
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 38905830
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
2-(3,4-dimethoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 16551290
ethyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2359088
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
2-phenyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline-4-carboxamide
CID 17497675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 29176284) is ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)s1.
What is the InChIKey of ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YXOVIBKNOOPWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-3-30-20(28)13-31-23-27-26-22(32-23)25-21(29)17-12-19(15-10-8-14(2)9-11-15)24-18-7-5-4-6-16(17)18/h4-12H,3,13H2,1-2H3,(H,25,26,29).
What are the key properties of ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 464.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 29176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).