(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide

C13H7ClN4OS — CID 162779946

IUPAC(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N\OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H7ClN4OS/c1-16-12(6-15)18-19-7-11-8-20-13(17-11)9-2-4-10(14)5-3-9/h2-5,8H,7H2/b18-12-
InChIKeyOEEUHFZQQPIXLQ-PDGQHHTCSA-N
MW302.75 g/mol
LogP3.74
Rot. Bonds4

About (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide

(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide (PubChem CID 162779946) has the molecular formula C13H7ClN4OS and a molecular weight of 302.75 g/mol. Its IUPAC name is (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide
PubChem CID162779946
Molecular FormulaC13H7ClN4OS
Molecular Weight302.75 g/mol
Exact Mass302.00
IUPAC Name(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N\OCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H7ClN4OS/c1-16-12(6-15)18-19-7-11-8-20-13(17-11)9-2-4-10(14)5-3-9/h2-5,8H,7H2/b18-12-
InChIKeyOEEUHFZQQPIXLQ-PDGQHHTCSA-N
XLogP3.74
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methoxy]ethanimidoyl cyanide
CID 153391029
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxyamino]-2-cyanoacetamide
CID 146298756
2-[amino-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 3711776
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579793
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chlorophenoxy)acetate
CID 7750797
2-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazole
CID 139238037
4-chloro-2-(4-chlorophenyl)-1,3-thiazole
CID 83158200
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523886
N'-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]cyclopentanecarboximidamide
CID 134028040
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003631

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide (CID 162779946) is (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]/C(C#N)=N\OCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide?
The InChIKey is OEEUHFZQQPIXLQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C13H7ClN4OS/c1-16-12(6-15)18-19-7-11-8-20-13(17-11)9-2-4-10(14)5-3-9/h2-5,8H,7H2/b18-12-.
What are the key properties of (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide?
(1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide has a molecular weight of 302.75 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 162779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).