(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine

C17H16N4O2S — CID 118081776

IUPAC(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
SMILESCO/N=C1\CCCc2oc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C17H16N4O2S/c1-10-15(24-17(19-10)11-5-4-8-18-9-11)16-20-14-12(21-22-2)6-3-7-13(14)23-16/h4-5,8-9H,3,6-7H2,1-2H3/b21-12+
InChIKeyMMSLVTHGOGMHIR-CIAFOILYSA-N
MW340.41 g/mol
LogP3.86
Rot. Bonds3

About (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine

(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine (PubChem CID 118081776) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine.

Molecular Properties

Compound Name(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
PubChem CID118081776
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
SMILESCO/N=C1\CCCc2oc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C17H16N4O2S/c1-10-15(24-17(19-10)11-5-4-8-18-9-11)16-20-14-12(21-22-2)6-3-7-13(14)23-16/h4-5,8-9H,3,6-7H2,1-2H3/b21-12+
InChIKeyMMSLVTHGOGMHIR-CIAFOILYSA-N
XLogP3.86
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
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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Related Compounds

N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123211049
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5,6-dihydrothiopyrano[3,2-d][1,3]thiazol-7-imine
CID 118073291
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[2,3-b]pyrazin-8-imine
CID 118081634
(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
CID 118081752
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
CID 123375991
4-methyl-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-prop-2-enoxy-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-imine
CID 123848107
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-imine
CID 123741490
2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 127050732
(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine
CID 118081791
(E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
CID 118081704
2-(4-methylphenyl)-5-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 127050739
N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123360423

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The IUPAC name of (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine (CID 118081776) is (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine.
What is the SMILES notation for (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The canonical SMILES for (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine is CO/N=C1\CCCc2oc(-c3sc(-c4cccnc4)nc3C)nc21.
What is the InChIKey of (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The InChIKey is MMSLVTHGOGMHIR-CIAFOILYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10-15(24-17(19-10)11-5-4-8-18-9-11)16-20-14-12(21-22-2)6-3-7-13(14)23-16/h4-5,8-9H,3,6-7H2,1-2H3/b21-12+.
What are the key properties of (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine has a molecular weight of 340.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine is sourced from PubChem (CID 118081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).