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

C24H26N2O4S — CID 10812930

IUPAC(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-16(24(27)28)26-30-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)29-15-22-25-20-9-5-6-10-21(20)31-22/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,27,28)/b26-16+
InChIKeySZFQFDCSEAMMHM-WGOQTCKBSA-N
MW438.55 g/mol
LogP5.97
Rot. Bonds8

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

(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid (PubChem CID 10812930) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
PubChem CID10812930
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-16(24(27)28)26-30-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)29-15-22-25-20-9-5-6-10-21(20)31-22/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,27,28)/b26-16+
InChIKeySZFQFDCSEAMMHM-WGOQTCKBSA-N
XLogP5.97
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.97
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
4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663402
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
CID 6243853
Benzo[D]thiazol-2-YL(4-methoxyphenyl)methanol
CID 647548
3-(1,3-Benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid
CID 4787382
(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
2-{Cyclohexyl-[6-(quinolin-2-ylmethoxy)-benzo[b]thiophen-2-yl]-methoxyimino}-propionic acid
CID 10529020
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid
CID 10529179

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid (CID 10812930) is (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
The InChIKey is SZFQFDCSEAMMHM-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16(24(27)28)26-30-23(17-7-3-2-4-8-17)18-11-13-19(14-12-18)29-15-22-25-20-9-5-6-10-21(20)31-22/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,27,28)/b26-16+.
What are the key properties of (2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid?
(2E)-2-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-cyclohexylmethoxy]iminopropanoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.97, 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]iminopropanoic acid is sourced from PubChem (CID 10812930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).