(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid

C23H24N2O4S — CID 10574353

IUPAC(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1
InChIInChI=1S/C23H24N2O4S/c26-22(27)14-24-29-23(16-6-2-1-3-7-16)17-10-12-18(13-11-17)28-15-21-25-19-8-4-5-9-20(19)30-21/h4-5,8-14,16,23H,1-3,6-7,15H2,(H,26,27)/b24-14+
InChIKeyYWHUPNLRMZKEPL-ZVHZXABRSA-N
MW424.52 g/mol
LogP5.58
Rot. Bonds8

About (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid

(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid (PubChem CID 10574353) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid
PubChem CID10574353
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1
InChIInChI=1S/C23H24N2O4S/c26-22(27)14-24-29-23(16-6-2-1-3-7-16)17-10-12-18(13-11-17)28-15-21-25-19-8-4-5-9-20(19)30-21/h4-5,8-14,16,23H,1-3,6-7,15H2,(H,26,27)/b24-14+
InChIKeyYWHUPNLRMZKEPL-ZVHZXABRSA-N
XLogP5.58
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate
CID 44341002
4,4-Bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid
CID 44341003
3-(1,3-benzothiazol-2-yl)-8-((bis(2-hydroxyethyl)amino)methyl)-7-hydroxy-2H-chromen-2-one
CID 135416505
Benzo[D]thiazol-2-YL(4-methoxyphenyl)methanol
CID 647548
(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
CID 10504337
2-{[4-(Benzothiazol-2-ylmethoxy)-2-chloro-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10504648
{[2-Chloro-4-(5-fluoro-benzothiazol-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-acetic acid
CID 10504790
{Cyclohexyl-[4-(thiazolo[5,4-b]pyridin-2-ylmethoxy)-phenyl]-methoxyimino}-acetic acid
CID 10526411
({4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-phenyl}-cyclohexyl-methoxyimino)-acetic acid
CID 10528894
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid
CID 10529179
{[4-(Benzothiazol-2-ylmethoxy)-2-bromo-phenyl]-cyclohexyl-methoxyimino}-acetic acid
CID 10601569
{Cyclohexyl-[4-(5-fluoro-benzothiazol-2-ylmethoxy)-phenyl]-methoxyimino}-acetic acid
CID 10623059

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid (CID 10574353) is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid?
The InChIKey is YWHUPNLRMZKEPL-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H24N2O4S/c26-22(27)14-24-29-23(16-6-2-1-3-7-16)17-10-12-18(13-11-17)28-15-21-25-19-8-4-5-9-20(19)30-21/h4-5,8-14,16,23H,1-3,6-7,15H2,(H,26,27)/b24-14+.
What are the key properties of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid?
(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid has a molecular weight of 424.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminoacetic acid is sourced from PubChem (CID 10574353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).