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

C23H23BrN2O4S — CID 10601569

IUPAC(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1Br)C1CCCCC1
InChIInChI=1S/C23H23BrN2O4S/c24-18-12-16(29-14-21-26-19-8-4-5-9-20(19)31-21)10-11-17(18)23(30-25-13-22(27)28)15-6-2-1-3-7-15/h4-5,8-13,15,23H,1-3,6-7,14H2,(H,27,28)/b25-13+
InChIKeyWZHOZXLXJIKULY-DHRITJCHSA-N
MW503.42 g/mol
LogP6.35
Rot. Bonds8

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

(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid (PubChem CID 10601569) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid
PubChem CID10601569
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1Br)C1CCCCC1
InChIInChI=1S/C23H23BrN2O4S/c24-18-12-16(29-14-21-26-19-8-4-5-9-20(19)31-21)10-11-17(18)23(30-25-13-22(27)28)15-6-2-1-3-7-15/h4-5,8-13,15,23H,1-3,6-7,14H2,(H,27,28)/b25-13+
InChIKeyWZHOZXLXJIKULY-DHRITJCHSA-N
XLogP6.35
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 56.35
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-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid (CID 10601569) is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1Br)C1CCCCC1.
What is the InChIKey of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid?
The InChIKey is WZHOZXLXJIKULY-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c24-18-12-16(29-14-21-26-19-8-4-5-9-20(19)31-21)10-11-17(18)23(30-25-13-22(27)28)15-6-2-1-3-7-15/h4-5,8-13,15,23H,1-3,6-7,14H2,(H,27,28)/b25-13+.
What are the key properties of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid?
(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid has a molecular weight of 503.42 g/mol, XLogP of 6.35, 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)-2-bromophenyl]-cyclohexylmethoxy]iminoacetic acid is sourced from PubChem (CID 10601569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).