diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate

C22H26N2O5S — CID 122223099

IUPACdiethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate
SMILESCCOC(=O)/C=C(C(=O)OCC)/C(=N/C1CCCCC1)n1c(=S)oc2ccccc21
InChIInChI=1S/C22H26N2O5S/c1-3-27-19(25)14-16(21(26)28-4-2)20(23-15-10-6-5-7-11-15)24-17-12-8-9-13-18(17)29-22(24)30/h8-9,12-15H,3-7,10-11H2,1-2H3/b16-14-,23-20-
InChIKeyDLYRDTDHIDAPLR-YFGDKTJPSA-N
MW430.53 g/mol
LogP4.60
Rot. Bonds6

About diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate

diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate (PubChem CID 122223099) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate
PubChem CID122223099
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namediethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate
SMILESCCOC(=O)/C=C(C(=O)OCC)/C(=N/C1CCCCC1)n1c(=S)oc2ccccc21
InChIInChI=1S/C22H26N2O5S/c1-3-27-19(25)14-16(21(26)28-4-2)20(23-15-10-6-5-7-11-15)24-17-12-8-9-13-18(17)29-22(24)30/h8-9,12-15H,3-7,10-11H2,1-2H3/b16-14-,23-20-
InChIKeyDLYRDTDHIDAPLR-YFGDKTJPSA-N
XLogP4.60
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate (CID 122223099) is diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate is CCOC(=O)/C=C(C(=O)OCC)/C(=N/C1CCCCC1)n1c(=S)oc2ccccc21.
What is the InChIKey of diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate?
The InChIKey is DLYRDTDHIDAPLR-YFGDKTJPSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-27-19(25)14-16(21(26)28-4-2)20(23-15-10-6-5-7-11-15)24-17-12-8-9-13-18(17)29-22(24)30/h8-9,12-15H,3-7,10-11H2,1-2H3/b16-14-,23-20-.
What are the key properties of diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate?
diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate has a molecular weight of 430.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[N-cyclohexyl-C-(2-sulfanylidene-1,3-benzoxazol-3-yl)carbonimidoyl]but-2-enedioate is sourced from PubChem (CID 122223099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).