methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate

C18H21N5O5S — CID 166455192

IUPACmethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
SMILESCCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O
InChIInChI=1S/C18H21N5O5S/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25)/b9-5+
InChIKeyQQKYUVKXOMMDIO-WEVVVXLNSA-N
MW419.46 g/mol
LogP0.97
Rot. Bonds9

About methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate

methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate (PubChem CID 166455192) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
PubChem CID166455192
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Namemethyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
SMILESCCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O
InChIInChI=1S/C18H21N5O5S/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25)/b9-5+
InChIKeyQQKYUVKXOMMDIO-WEVVVXLNSA-N
XLogP0.97
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate (CID 166455192) is methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate is CCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O.
What is the InChIKey of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?
The InChIKey is QQKYUVKXOMMDIO-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25)/b9-5+.
What are the key properties of methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate?
methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate has a molecular weight of 419.46 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate is sourced from PubChem (CID 166455192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).