2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate

C23H29ClNO4S- — CID 58583022

IUPAC2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
SMILESCCC/C(=N\OC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O
InChIInChI=1S/C23H30ClNO4S/c1-3-5-20(25-29-15(2)28-19-9-7-18(24)8-10-19)23-21(26)12-17(13-22(23)27)16-6-4-11-30-14-16/h7-10,15-17,26H,3-6,11-14H2,1-2H3/p-1/b25-20+
InChIKeySFFKKTDCGFXJJF-LKUDQCMESA-M
MW451.01 g/mol
LogP4.97
Rot. Bonds8

About 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate

2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate (PubChem CID 58583022) has the molecular formula C23H29ClNO4S- and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate.

Molecular Properties

Compound Name2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
PubChem CID58583022
Molecular FormulaC23H29ClNO4S-
Molecular Weight451.01 g/mol
Exact Mass450.15
IUPAC Name2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate
SMILESCCC/C(=N\OC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O
InChIInChI=1S/C23H30ClNO4S/c1-3-5-20(25-29-15(2)28-19-9-7-18(24)8-10-19)23-21(26)12-17(13-22(23)27)16-6-4-11-30-14-16/h7-10,15-17,26H,3-6,11-14H2,1-2H3/p-1/b25-20+
InChIKeySFFKKTDCGFXJJF-LKUDQCMESA-M
XLogP4.97
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The IUPAC name of 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate (CID 58583022) is 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate.
What is the SMILES notation for 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The canonical SMILES for 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate is CCC/C(=N\OC(C)Oc1ccc(Cl)cc1)C1=C([O-])CC(C2CCCSC2)CC1=O.
What is the InChIKey of 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
The InChIKey is SFFKKTDCGFXJJF-LKUDQCMESA-M. The full InChI is InChI=1S/C23H30ClNO4S/c1-3-5-20(25-29-15(2)28-19-9-7-18(24)8-10-19)23-21(26)12-17(13-22(23)27)16-6-4-11-30-14-16/h7-10,15-17,26H,3-6,11-14H2,1-2H3/p-1/b25-20+.
What are the key properties of 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate?
2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate has a molecular weight of 451.01 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[1-(4-chlorophenoxy)ethoxy]-C-propylcarbonimidoyl]-3-oxo-5-(thian-3-yl)cyclohexen-1-olate is sourced from PubChem (CID 58583022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).