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

C17H15F4N3O5S2 — CID 46806970

IUPACethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)s1
InChIInChI=1S/C17H15F4N3O5S2/c1-2-27-13(26)8-30-17-24-23-16(31-17)22-12(25)6-4-9-3-5-10(28-14(18)19)7-11(9)29-15(20)21/h3-7,14-15H,2,8H2,1H3,(H,22,23,25)/b6-4+
InChIKeyOKGYFAXMTUATHG-GQCTYLIASA-N
MW481.45 g/mol
LogP4.05
Rot. Bonds11

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

ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 46806970) has the molecular formula C17H15F4N3O5S2 and a molecular weight of 481.45 g/mol. Its IUPAC name is ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID46806970
Molecular FormulaC17H15F4N3O5S2
Molecular Weight481.45 g/mol
Exact Mass481.04
IUPAC Nameethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)s1
InChIInChI=1S/C17H15F4N3O5S2/c1-2-27-13(26)8-30-17-24-23-16(31-17)22-12(25)6-4-9-3-5-10(28-14(18)19)7-11(9)29-15(20)21/h3-7,14-15H,2,8H2,1H3,(H,22,23,25)/b6-4+
InChIKeyOKGYFAXMTUATHG-GQCTYLIASA-N
XLogP4.05
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.05
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'}

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Related Compounds

ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29438376
ethyl 2-[[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 17403936
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
4-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8571908
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735
ethyl 2-[[5-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 124537494
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
2-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 134045681
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
CID 41359971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 46806970) is ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)s1.
What is the InChIKey of ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OKGYFAXMTUATHG-GQCTYLIASA-N. The full InChI is InChI=1S/C17H15F4N3O5S2/c1-2-27-13(26)8-30-17-24-23-16(31-17)22-12(25)6-4-9-3-5-10(28-14(18)19)7-11(9)29-15(20)21/h3-7,14-15H,2,8H2,1H3,(H,22,23,25)/b6-4+.
What are the key properties of ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 481.45 g/mol, XLogP of 4.05, 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-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 46806970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).