(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid

C20H24N2O4S — CID 10834151

IUPAC(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c1-14(20(23)24)22-26-19(15-5-3-2-4-6-15)16-7-9-18(10-8-16)25-11-17-12-27-13-21-17/h7-10,12-13,15,19H,2-6,11H2,1H3,(H,23,24)/b22-14+
InChIKeyJKVKUDNTQHWEJY-HYARGMPZSA-N
MW388.49 g/mol
LogP4.82
Rot. Bonds8

About (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid (PubChem CID 10834151) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid
PubChem CID10834151
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c1-14(20(23)24)22-26-19(15-5-3-2-4-6-15)16-7-9-18(10-8-16)25-11-17-12-27-13-21-17/h7-10,12-13,15,19H,2-6,11H2,1H3,(H,23,24)/b22-14+
InChIKeyJKVKUDNTQHWEJY-HYARGMPZSA-N
XLogP4.82
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.82
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

{Cyclohexyl-[4-(2-methyl-thiazol-4-ylmethoxy)-phenyl]-methoxyimino}-acetic acid
CID 10500489
(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
CID 10504337
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid
CID 10529179
(2E)-2-[cyclohexyl-[4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]methoxy]iminoacetic acid
CID 44375410
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid
CID 10625407
(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10785618
4-Hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[4-[(2-methylthiazol-4-yl)methoxy]phenyl]pyran-2-one
CID 54719993
2-[(4-{2-[(4'-Fluorobiphenyl-4-yl)oxy]-1-methoxyethyl}-1,3-thiazol-2-yl)thio]-2-methylpropionic acid
CID 46236086
2-[[4-[[4-(4-Fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759322
2-[[4-[[3-(4-Fluorophenyl)phenoxy]methyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759392
3-Ethoxy-3-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methoxy]phenyl]propanoic acid
CID 67058270
(3E)-3-[(4-fluorophenyl)methoxyimino]-2-[[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]butanoic acid
CID 88001002

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid (CID 10834151) is (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2cscn2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The InChIKey is JKVKUDNTQHWEJY-HYARGMPZSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14(20(23)24)22-26-19(15-5-3-2-4-6-15)16-7-9-18(10-8-16)25-11-17-12-27-13-21-17/h7-10,12-13,15,19H,2-6,11H2,1H3,(H,23,24)/b22-14+.
What are the key properties of (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid has a molecular weight of 388.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10834151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).