(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

C22H23N3O4S — CID 10526411

IUPAC(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1
InChIInChI=1S/C22H23N3O4S/c26-20(27)13-24-29-21(15-5-2-1-3-6-15)16-8-10-17(11-9-16)28-14-19-25-18-7-4-12-23-22(18)30-19/h4,7-13,15,21H,1-3,5-6,14H2,(H,26,27)/b24-13+
InChIKeySPVDGZLZQYVQOE-ZMOGYAJESA-N
MW425.51 g/mol
LogP4.98
Rot. Bonds8

About (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (PubChem CID 10526411) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
PubChem CID10526411
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1
InChIInChI=1S/C22H23N3O4S/c26-20(27)13-24-29-21(15-5-2-1-3-6-15)16-8-10-17(11-9-16)28-14-19-25-18-7-4-12-23-22(18)30-19/h4,7-13,15,21H,1-3,5-6,14H2,(H,26,27)/b24-13+
InChIKeySPVDGZLZQYVQOE-ZMOGYAJESA-N
XLogP4.98
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (CID 10526411) is (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The InChIKey is SPVDGZLZQYVQOE-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-20(27)13-24-29-21(15-5-2-1-3-6-15)16-8-10-17(11-9-16)28-14-19-25-18-7-4-12-23-22(18)30-19/h4,7-13,15,21H,1-3,5-6,14H2,(H,26,27)/b24-13+.
What are the key properties of (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
(2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid has a molecular weight of 425.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10526411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).