(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid

C24H25ClN2O4S — CID 10504648

IUPAC(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H25ClN2O4S/c1-15(24(28)29)27-31-23(16-7-3-2-4-8-16)18-12-11-17(13-19(18)25)30-14-22-26-20-9-5-6-10-21(20)32-22/h5-6,9-13,16,23H,2-4,7-8,14H2,1H3,(H,28,29)/b27-15+
InChIKeyGBIRMADMPAIDCQ-JFLMPSFJSA-N
MW472.99 g/mol
LogP6.63
Rot. Bonds8

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

(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid (PubChem CID 10504648) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid
PubChem CID10504648
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H25ClN2O4S/c1-15(24(28)29)27-31-23(16-7-3-2-4-8-16)18-12-11-17(13-19(18)25)30-14-22-26-20-9-5-6-10-21(20)32-22/h5-6,9-13,16,23H,2-4,7-8,14H2,1H3,(H,28,29)/b27-15+
InChIKeyGBIRMADMPAIDCQ-JFLMPSFJSA-N
XLogP6.63
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 56.63
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-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid (CID 10504648) is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid?
The InChIKey is GBIRMADMPAIDCQ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-15(24(28)29)27-31-23(16-7-3-2-4-8-16)18-12-11-17(13-19(18)25)30-14-22-26-20-9-5-6-10-21(20)32-22/h5-6,9-13,16,23H,2-4,7-8,14H2,1H3,(H,28,29)/b27-15+.
What are the key properties of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid?
(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid has a molecular weight of 472.99 g/mol, XLogP of 6.63, 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-chlorophenyl]-cyclohexylmethoxy]iminopropanoic acid is sourced from PubChem (CID 10504648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).