(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine

C22H18ClN5OS — CID 134359416

IUPAC(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
SMILESC/C=C\C(C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2)=N/O
InChIInChI=1S/C22H18ClN5OS/c1-4-5-17(27-29)10-11-18-13(2)20-21(15-6-8-16(23)9-7-15)24-12-19-26-25-14(3)28(19)22(20)30-18/h4-9,29H,12H2,1-3H3/b5-4-,27-17+
InChIKeyLEBRMHPJSZJHNQ-DHKXSPSESA-N
MW435.94 g/mol
LogP4.71
Rot. Bonds2

About (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine

(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine (PubChem CID 134359416) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
PubChem CID134359416
Molecular FormulaC22H18ClN5OS
Molecular Weight435.94 g/mol
Exact Mass435.09
IUPAC Name(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
SMILESC/C=C\C(C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2)=N/O
InChIInChI=1S/C22H18ClN5OS/c1-4-5-17(27-29)10-11-18-13(2)20-21(15-6-8-16(23)9-7-15)24-12-19-26-25-14(3)28(19)22(20)30-18/h4-9,29H,12H2,1-3H3/b5-4-,27-17+
InChIKeyLEBRMHPJSZJHNQ-DHKXSPSESA-N
XLogP4.71
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine with MolForge

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Related Compounds

7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 159878622
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19696133
7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 135299929
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
acetaldehyde;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;ethane;N-methylmethanamine
CID 144853678
7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid;N-propan-2-ylacetamide
CID 156823857
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67755663
7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 145320281
N-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 129177534
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
1,1-diphenyl-N-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]methanimine
CID 146479181

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine (CID 134359416) is (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine is C/C=C\C(C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2)=N/O.
What is the InChIKey of (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine?
The InChIKey is LEBRMHPJSZJHNQ-DHKXSPSESA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-4-5-17(27-29)10-11-18-13(2)20-21(15-6-8-16(23)9-7-15)24-12-19-26-25-14(3)28(19)22(20)30-18/h4-9,29H,12H2,1-3H3/b5-4-,27-17+.
What are the key properties of (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine?
(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine has a molecular weight of 435.94 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine is sourced from PubChem (CID 134359416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).