N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide

C19H19N5O2S2 — CID 4190748

IUPACN-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESCCN(CC)S(=O)(=O)c1cccc(NN=C(C#N)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N5O2S2/c1-3-24(4-2)28(25,26)15-9-7-8-14(12-15)22-23-17(13-20)19-21-16-10-5-6-11-18(16)27-19/h5-12,22H,3-4H2,1-2H3
InChIKeyWPOXZUYLSTUYLE-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.67
Rot. Bonds7

About N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide

N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 4190748) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID4190748
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC NameN-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESCCN(CC)S(=O)(=O)c1cccc(NN=C(C#N)c2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N5O2S2/c1-3-24(4-2)28(25,26)15-9-7-8-14(12-15)22-23-17(13-20)19-21-16-10-5-6-11-18(16)27-19/h5-12,22H,3-4H2,1-2H3
InChIKeyWPOXZUYLSTUYLE-UHFFFAOYSA-N
XLogP3.67
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
(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
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide (CID 4190748) is N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide is CCN(CC)S(=O)(=O)c1cccc(NN=C(C#N)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is WPOXZUYLSTUYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-3-24(4-2)28(25,26)15-9-7-8-14(12-15)22-23-17(13-20)19-21-16-10-5-6-11-18(16)27-19/h5-12,22H,3-4H2,1-2H3.
What are the key properties of N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide?
N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 413.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 4190748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).