(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid

C23H22ClFN2O4S — CID 10504790

IUPAC(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1
InChIInChI=1S/C23H22ClFN2O4S/c24-18-11-16(30-13-21-27-19-10-15(25)6-9-20(19)32-21)7-8-17(18)23(31-26-12-22(28)29)14-4-2-1-3-5-14/h6-12,14,23H,1-5,13H2,(H,28,29)/b26-12+
InChIKeyXOKJFANORKEQFM-RPPGKUMJSA-N
MW476.96 g/mol
LogP6.38
Rot. Bonds8

About (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid

(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid (PubChem CID 10504790) has the molecular formula C23H22ClFN2O4S and a molecular weight of 476.96 g/mol. Its IUPAC name is (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid
PubChem CID10504790
Molecular FormulaC23H22ClFN2O4S
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Name(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1
InChIInChI=1S/C23H22ClFN2O4S/c24-18-11-16(30-13-21-27-19-10-15(25)6-9-20(19)32-21)7-8-17(18)23(31-26-12-22(28)29)14-4-2-1-3-5-14/h6-12,14,23H,1-5,13H2,(H,28,29)/b26-12+
InChIKeyXOKJFANORKEQFM-RPPGKUMJSA-N
XLogP6.38
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid (CID 10504790) is (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1.
What is the InChIKey of (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?
The InChIKey is XOKJFANORKEQFM-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S/c24-18-11-16(30-13-21-27-19-10-15(25)6-9-20(19)32-21)7-8-17(18)23(31-26-12-22(28)29)14-4-2-1-3-5-14/h6-12,14,23H,1-5,13H2,(H,28,29)/b26-12+.
What are the key properties of (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid?
(2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid has a molecular weight of 476.96 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethoxy]iminoacetic acid is sourced from PubChem (CID 10504790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).