ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H20N4O5S2 — CID 30748005

IUPACethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)s1
InChIInChI=1S/C18H20N4O5S2/c1-2-26-14(23)10-28-18-22-21-17(29-18)20-15(24)11-5-3-6-12(9-11)19-16(25)13-7-4-8-27-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,19,25)(H,20,21,24)/t13-/m1/s1
InChIKeyMEZFCZGZGJJCQQ-CYBMUJFWSA-N
MW436.52 g/mol
LogP2.56
Rot. Bonds8

About ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 30748005) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID30748005
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)s1
InChIInChI=1S/C18H20N4O5S2/c1-2-26-14(23)10-28-18-22-21-17(29-18)20-15(24)11-5-3-6-12(9-11)19-16(25)13-7-4-8-27-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,19,25)(H,20,21,24)/t13-/m1/s1
InChIKeyMEZFCZGZGJJCQQ-CYBMUJFWSA-N
XLogP2.56
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119643641
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
(2S)-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7268826
N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 46642904
N-[3-[(2-ethoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943946
N-[3-[(2-ethyl-6-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 30748005) is ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MEZFCZGZGJJCQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-2-26-14(23)10-28-18-22-21-17(29-18)20-15(24)11-5-3-6-12(9-11)19-16(25)13-7-4-8-27-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,19,25)(H,20,21,24)/t13-/m1/s1.
What are the key properties of ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 436.52 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[3-[[(2R)-oxolane-2-carbonyl]amino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 30748005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).