ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H19F2N3O5S2 — CID 29438376

IUPACethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)c(OCC)c2)s1
InChIInChI=1S/C18H19F2N3O5S2/c1-3-26-13-9-11(5-7-12(13)28-16(19)20)6-8-14(24)21-17-22-23-18(30-17)29-10-15(25)27-4-2/h5-9,16H,3-4,10H2,1-2H3,(H,21,22,24)/b8-6+
InChIKeyHKTVMTVEVHOSQV-SOFGYWHQSA-N
MW459.50 g/mol
LogP3.85
Rot. Bonds11

About ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 29438376) has the molecular formula C18H19F2N3O5S2 and a molecular weight of 459.50 g/mol. Its IUPAC name is ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID29438376
Molecular FormulaC18H19F2N3O5S2
Molecular Weight459.50 g/mol
Exact Mass459.07
IUPAC Nameethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)c(OCC)c2)s1
InChIInChI=1S/C18H19F2N3O5S2/c1-3-26-13-9-11(5-7-12(13)28-16(19)20)6-8-14(24)21-17-22-23-18(30-17)29-10-15(25)27-4-2/h5-9,16H,3-4,10H2,1-2H3,(H,21,22,24)/b8-6+
InChIKeyHKTVMTVEVHOSQV-SOFGYWHQSA-N
XLogP3.85
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46806970
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 24651740
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 17403936
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575272
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 55337457
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832595
ethyl 2-[[2-[[5-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 71962877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 29438376) is ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)c(OCC)c2)s1.
What is the InChIKey of ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HKTVMTVEVHOSQV-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H19F2N3O5S2/c1-3-26-13-9-11(5-7-12(13)28-16(19)20)6-8-14(24)21-17-22-23-18(30-17)29-10-15(25)27-4-2/h5-9,16H,3-4,10H2,1-2H3,(H,21,22,24)/b8-6+.
What are the key properties of ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 459.50 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 29438376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).