[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate

C21H13N3O2S — CID 2311133

IUPAC[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
SMILESN#CC(=NOC(=O)Cc1cccc2ccccc12)c1nc2ccccc2s1
InChIInChI=1S/C21H13N3O2S/c22-13-18(21-23-17-10-3-4-11-19(17)27-21)24-26-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12H2
InChIKeyGGSHTAZOPJPRPM-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.46
Rot. Bonds4

About [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate

[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate (PubChem CID 2311133) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
PubChem CID2311133
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
SMILESN#CC(=NOC(=O)Cc1cccc2ccccc12)c1nc2ccccc2s1
InChIInChI=1S/C21H13N3O2S/c22-13-18(21-23-17-10-3-4-11-19(17)27-21)24-26-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12H2
InChIKeyGGSHTAZOPJPRPM-UHFFFAOYSA-N
XLogP4.46
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] naphthalene-1-carboxylate
CID 3577359
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208

Frequently Asked Questions

What is the IUPAC name of [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate?
The IUPAC name of [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate (CID 2311133) is [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate?
The canonical SMILES for [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate is N#CC(=NOC(=O)Cc1cccc2ccccc12)c1nc2ccccc2s1.
What is the InChIKey of [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate?
The InChIKey is GGSHTAZOPJPRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S/c22-13-18(21-23-17-10-3-4-11-19(17)27-21)24-26-20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11H,12H2.
What are the key properties of [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate?
[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate has a molecular weight of 371.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 2311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).