methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate

C17H13N3O3S2 — CID 108744000

IUPACmethyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIInChI=1S/C17H13N3O3S2/c1-23-16(22)12-7-4-11(5-8-12)6-9-14(21)18-17-20-19-15(25-17)13-3-2-10-24-13/h2-10H,1H3,(H,18,20,21)/b9-6+
InChIKeyONYIVBFJJRFOOE-RMKNXTFCSA-N
MW371.44 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate (PubChem CID 108744000) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate
PubChem CID108744000
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Namemethyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIInChI=1S/C17H13N3O3S2/c1-23-16(22)12-7-4-11(5-8-12)6-9-14(21)18-17-20-19-15(25-17)13-3-2-10-24-13/h2-10H,1H3,(H,18,20,21)/b9-6+
InChIKeyONYIVBFJJRFOOE-RMKNXTFCSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766370
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766372
methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812454
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
CID 8749309
(E)-3-(4-aminophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 84560255
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate (CID 108744000) is methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nnc(-c3cccs3)s2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate?
The InChIKey is ONYIVBFJJRFOOE-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-23-16(22)12-7-4-11(5-8-12)6-9-14(21)18-17-20-19-15(25-17)13-3-2-10-24-13/h2-10H,1H3,(H,18,20,21)/b9-6+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate has a molecular weight of 371.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate is sourced from PubChem (CID 108744000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).