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

C24H20N4O4S2 — CID 3301438

IUPACethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc4ccccc4c3)s2)cc1
InChIInChI=1S/C24H20N4O4S2/c1-2-32-22(31)16-9-11-19(12-10-16)25-20(29)14-33-24-28-27-23(34-24)26-21(30)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMETJUFFCIXEBDK-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.85
Rot. Bonds8

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

ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3301438) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3301438
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC Nameethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc4ccccc4c3)s2)cc1
InChIInChI=1S/C24H20N4O4S2/c1-2-32-22(31)16-9-11-19(12-10-16)25-20(29)14-33-24-28-27-23(34-24)26-21(30)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMETJUFFCIXEBDK-UHFFFAOYSA-N
XLogP4.85
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 40832843
ethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2197717
ethyl 4-[[2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 50741146
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44956542
ethyl 4-[[2-[[5-[(2-chloro-6-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4521815
ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121030171
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
ethyl 4-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2665598
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 18553037
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3301438) is ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc4ccccc4c3)s2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is METJUFFCIXEBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-2-32-22(31)16-9-11-19(12-10-16)25-20(29)14-33-24-28-27-23(34-24)26-21(30)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 492.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-(naphthalene-2-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3301438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).