(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide

C16H12N4OS — CID 6109208

IUPAC(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1N/N=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H12N4OS/c1-21-14-8-4-2-6-11(14)19-20-13(10-17)16-18-12-7-3-5-9-15(12)22-16/h2-9,19H,1H3/b20-13+
InChIKeyZZNUYGHFZQNNQN-DEDYPNTBSA-N
MW308.37 g/mol
LogP3.64
Rot. Bonds4

About (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide

(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 6109208) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID6109208
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESCOc1ccccc1N/N=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C16H12N4OS/c1-21-14-8-4-2-6-11(14)19-20-13(10-17)16-18-12-7-3-5-9-15(12)22-16/h2-9,19H,1H3/b20-13+
InChIKeyZZNUYGHFZQNNQN-DEDYPNTBSA-N
XLogP3.64
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
CID 936534
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
N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 797577
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135445811
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 6109208) is (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is COc1ccccc1N/N=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is ZZNUYGHFZQNNQN-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-21-14-8-4-2-6-11(14)19-20-13(10-17)16-18-12-7-3-5-9-15(12)22-16/h2-9,19H,1H3/b20-13+.
What are the key properties of (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 308.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).