N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide

C15H9ClN4S — CID 5063724

IUPACN-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H9ClN4S/c16-10-4-3-5-11(8-10)19-20-13(9-17)15-18-12-6-1-2-7-14(12)21-15/h1-8,19H
InChIKeySMSORCAUGUQOCQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.29
Rot. Bonds3

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

N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 5063724) has the molecular formula C15H9ClN4S and a molecular weight of 312.79 g/mol. Its IUPAC name is N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID5063724
Molecular FormulaC15H9ClN4S
Molecular Weight312.79 g/mol
Exact Mass312.02
IUPAC NameN-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H9ClN4S/c16-10-4-3-5-11(8-10)19-20-13(9-17)15-18-12-6-1-2-7-14(12)21-15/h1-8,19H
InChIKeySMSORCAUGUQOCQ-UHFFFAOYSA-N
XLogP4.29
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4190748
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 135625989
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603

Frequently Asked Questions

What is the IUPAC name of N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 5063724) is N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is N#CC(=NNc1cccc(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is SMSORCAUGUQOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4S/c16-10-4-3-5-11(8-10)19-20-13(9-17)15-18-12-6-1-2-7-14(12)21-15/h1-8,19H.
What are the key properties of N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide?
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 312.79 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 5063724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).