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

C17H16N4O2S — CID 118081752

IUPAC(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
SMILESCCO/N=C1\CCCc2oc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C17H16N4O2S/c1-2-22-21-12-6-3-7-13-15(12)20-16(23-13)14-10-19-17(24-14)11-5-4-8-18-9-11/h4-5,8-10H,2-3,6-7H2,1H3/b21-12+
InChIKeyDNOJZHHPIACHJW-CIAFOILYSA-N
MW340.41 g/mol
LogP3.94
Rot. Bonds4

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

(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine (PubChem CID 118081752) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine.

Molecular Properties

Compound Name(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
PubChem CID118081752
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
SMILESCCO/N=C1\CCCc2oc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C17H16N4O2S/c1-2-22-21-12-6-3-7-13-15(12)20-16(23-13)14-10-19-17(24-14)11-5-4-8-18-9-11/h4-5,8-10H,2-3,6-7H2,1H3/b21-12+
InChIKeyDNOJZHHPIACHJW-CIAFOILYSA-N
XLogP3.94
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.94
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

(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
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
(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
(E)-N-propoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[3,2-e][1,2,4]triazin-5-imine
CID 118081712
(E)-N-prop-2-enoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[3,2-e][1,2,4]triazin-5-imine
CID 118081713
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
N-ethoxy-6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2,3-dihydropyrano[3,2-b]pyridin-4-imine
CID 123154926
(E)-1-methyl-N-propoxy-6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2,3-dihydro-1,5-naphthyridin-4-imine
CID 118081538
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[2,3-b]pyrazin-8-imine
CID 123620363
8-methylsulfonyl-N-prop-2-enoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[3,2-e][1,2,4]triazin-5-imine
CID 123676120
(NE)-N-[3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-quinoxalin-5-ylidene]hydroxylamine
CID 136949820
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The IUPAC name of (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine (CID 118081752) is (E)-N-ethoxy-2-(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-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The canonical SMILES for (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine is CCO/N=C1\CCCc2oc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
The InChIKey is DNOJZHHPIACHJW-CIAFOILYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-22-21-12-6-3-7-13-15(12)20-16(23-13)14-10-19-17(24-14)11-5-4-8-18-9-11/h4-5,8-10H,2-3,6-7H2,1H3/b21-12+.
What are the key properties of (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine?
(E)-N-ethoxy-2-(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 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine is sourced from PubChem (CID 118081752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).