2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol

C21H24N4O2S — CID 171145105

IUPAC2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
SMILESCCOc1cc(C=NNc2ncnc3sc4c(c23)CCCCCC4)ccc1O
InChIInChI=1S/C21H24N4O2S/c1-2-27-17-11-14(9-10-16(17)26)12-24-25-20-19-15-7-5-3-4-6-8-18(15)28-21(19)23-13-22-20/h9-13,26H,2-8H2,1H3,(H,22,23,25)
InChIKeyRJFFPIZBPCFXME-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.90
Rot. Bonds5

About 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol

2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol (PubChem CID 171145105) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
PubChem CID171145105
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
SMILESCCOc1cc(C=NNc2ncnc3sc4c(c23)CCCCCC4)ccc1O
InChIInChI=1S/C21H24N4O2S/c1-2-27-17-11-14(9-10-16(17)26)12-24-25-20-19-15-7-5-3-4-6-8-18(15)28-21(19)23-13-22-20/h9-13,26H,2-8H2,1H3,(H,22,23,25)
InChIKeyRJFFPIZBPCFXME-UHFFFAOYSA-N
XLogP4.90
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3786070
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
4-[(E)-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135646960
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-[(E)-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174715
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
4-[(E)-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 172654620
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409353
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol (CID 171145105) is 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol is CCOc1cc(C=NNc2ncnc3sc4c(c23)CCCCCC4)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol?
The InChIKey is RJFFPIZBPCFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-27-17-11-14(9-10-16(17)26)12-24-25-20-19-15-7-5-3-4-6-8-18(15)28-21(19)23-13-22-20/h9-13,26H,2-8H2,1H3,(H,22,23,25).
What are the key properties of 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol?
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol has a molecular weight of 396.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 171145105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).