ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C22H17ClF2N4O3S — CID 6217704

IUPACethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3/b17-11-
InChIKeyIHJCKBWPCNFLBM-BOPFTXTBSA-N
MW490.92 g/mol
LogP5.16
Rot. Bonds7

About ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 6217704) has the molecular formula C22H17ClF2N4O3S and a molecular weight of 490.92 g/mol. Its IUPAC name is ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID6217704
Molecular FormulaC22H17ClF2N4O3S
Molecular Weight490.92 g/mol
Exact Mass490.07
IUPAC Nameethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3/b17-11-
InChIKeyIHJCKBWPCNFLBM-BOPFTXTBSA-N
XLogP5.16
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.92
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-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 ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 6217704) is ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.
What is the InChIKey of ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is IHJCKBWPCNFLBM-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3/b17-11-.
What are the key properties of ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 490.92 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6217704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).