(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine

C20H18ClN5OS — CID 6222024

IUPAC(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
SMILESClc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1
InChIInChI=1S/C20H18ClN5OS/c21-14-8-6-13(7-9-14)10-23-27-11-17-24-19-18-15-4-2-1-3-5-16(15)28-20(18)22-12-26(19)25-17/h6-10,12H,1-5,11H2/b23-10-
InChIKeyPPUSMWCWDWHXHP-RMORIDSASA-N
MW411.92 g/mol
LogP4.81
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine

(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine (PubChem CID 6222024) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
PubChem CID6222024
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine
SMILESClc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1
InChIInChI=1S/C20H18ClN5OS/c21-14-8-6-13(7-9-14)10-23-27-11-17-24-19-18-15-4-2-1-3-5-16(15)28-20(18)22-12-26(19)25-17/h6-10,12H,1-5,11H2/b23-10-
InChIKeyPPUSMWCWDWHXHP-RMORIDSASA-N
XLogP4.81
TPSA64.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.81
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

1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 4898360
(Z)-1-(4-chlorophenyl)-N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]methanimine
CID 6389669
15-[(4-chlorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 2900113
15-[(2,6-dimethylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 3721134
15-[(4-methylphenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 1149370
4-[(3,4-dichlorophenoxy)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4773523
15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573421
(Z)-N-[[(13S)-13-tert-butyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]methoxy]-1-(4-methoxyphenyl)methanimine
CID 41027000
15-[(2-nitrophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 19573399
(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
CID 41010201
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-4-yl)acetonitrile
CID 10538938
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4903274

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine?
The IUPAC name of (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine (CID 6222024) is (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine is Clc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine?
The InChIKey is PPUSMWCWDWHXHP-RMORIDSASA-N. The full InChI is InChI=1S/C20H18ClN5OS/c21-14-8-6-13(7-9-14)10-23-27-11-17-24-19-18-15-4-2-1-3-5-16(15)28-20(18)22-12-26(19)25-17/h6-10,12H,1-5,11H2/b23-10-.
What are the key properties of (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine?
(Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine has a molecular weight of 411.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-N-(9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaen-15-ylmethoxy)methanimine is sourced from PubChem (CID 6222024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).