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

C17H16N4O2S — CID 135938380

IUPAC2-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
SMILESCOc1cc(/C=N\Nc2ncnc3sc4c(c23)CCC4)ccc1O
InChIInChI=1S/C17H16N4O2S/c1-23-13-7-10(5-6-12(13)22)8-20-21-16-15-11-3-2-4-14(11)24-17(15)19-9-18-16/h5-9,22H,2-4H2,1H3,(H,18,19,21)/b20-8-
InChIKeyZEQVPYCTTMNPIL-ZBKNUEDVSA-N
MW340.41 g/mol
LogP3.34
Rot. Bonds4

About 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

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 (PubChem CID 135938380) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135938380
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-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
SMILESCOc1cc(/C=N\Nc2ncnc3sc4c(c23)CCC4)ccc1O
InChIInChI=1S/C17H16N4O2S/c1-23-13-7-10(5-6-12(13)22)8-20-21-16-15-11-3-2-4-14(11)24-17(15)19-9-18-16/h5-9,22H,2-4H2,1H3,(H,18,19,21)/b20-8-
InChIKeyZEQVPYCTTMNPIL-ZBKNUEDVSA-N
XLogP3.34
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.34
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-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
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-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3786070
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-[(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
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
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
2-methoxy-4-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3640732
methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
CID 91647427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=N\Nc2ncnc3sc4c(c23)CCC4)ccc1O.
What is the InChIKey of 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?
The InChIKey is ZEQVPYCTTMNPIL-ZBKNUEDVSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-13-7-10(5-6-12(13)22)8-20-21-16-15-11-3-2-4-14(11)24-17(15)19-9-18-16/h5-9,22H,2-4H2,1H3,(H,18,19,21)/b20-8-.
What are the key properties of 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?
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 has a molecular weight of 340.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135938380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).