ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C24H25N5O7S3 — CID 4182684

IUPACethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C24H25N5O7S3/c1-2-36-22(32)17-3-7-18(8-4-17)25-20(30)15-37-24-28-27-23(38-24)26-21(31)16-5-9-19(10-6-16)39(33,34)29-11-13-35-14-12-29/h3-10H,2,11-15H2,1H3,(H,25,30)(H,26,27,31)
InChIKeyYGTXCUNWNPGMAU-UHFFFAOYSA-N
MW591.69 g/mol
LogP2.72
Rot. Bonds10

About ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4182684) has the molecular formula C24H25N5O7S3 and a molecular weight of 591.69 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4182684
Molecular FormulaC24H25N5O7S3
Molecular Weight591.69 g/mol
Exact Mass591.09
IUPAC Nameethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C24H25N5O7S3/c1-2-36-22(32)17-3-7-18(8-4-17)25-20(30)15-37-24-28-27-23(38-24)26-21(31)16-5-9-19(10-6-16)39(33,34)29-11-13-35-14-12-29/h3-10H,2,11-15H2,1H3,(H,25,30)(H,26,27,31)
InChIKeyYGTXCUNWNPGMAU-UHFFFAOYSA-N
XLogP2.72
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4182684) is ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YGTXCUNWNPGMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7S3/c1-2-36-22(32)17-3-7-18(8-4-17)25-20(30)15-37-24-28-27-23(38-24)26-21(31)16-5-9-19(10-6-16)39(33,34)29-11-13-35-14-12-29/h3-10H,2,11-15H2,1H3,(H,25,30)(H,26,27,31).
What are the key properties of ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 591.69 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).