N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide

C15H7Cl2N3OS — CID 135625989

IUPACN-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\c1cc(Cl)c(O)c(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H7Cl2N3OS/c16-9-5-8(6-10(17)14(9)21)19-12(7-18)15-20-11-3-1-2-4-13(11)22-15/h1-6,21H/b19-12+
InChIKeySHINHLYQZPDHBB-XDHOZWIPSA-N
MW348.21 g/mol
LogP4.95
Rot. Bonds2

About N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide

N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 135625989) has the molecular formula C15H7Cl2N3OS and a molecular weight of 348.21 g/mol. Its IUPAC name is N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID135625989
Molecular FormulaC15H7Cl2N3OS
Molecular Weight348.21 g/mol
Exact Mass346.97
IUPAC NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\c1cc(Cl)c(O)c(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C15H7Cl2N3OS/c16-9-5-8(6-10(17)14(9)21)19-12(7-18)15-20-11-3-1-2-4-13(11)22-15/h1-6,21H/b19-12+
InChIKeySHINHLYQZPDHBB-XDHOZWIPSA-N
XLogP4.95
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
CID 137226109
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 135625989) is N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide is N#C/C(=N\c1cc(Cl)c(O)c(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is SHINHLYQZPDHBB-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H7Cl2N3OS/c16-9-5-8(6-10(17)14(9)21)19-12(7-18)15-20-11-3-1-2-4-13(11)22-15/h1-6,21H/b19-12+.
What are the key properties of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide?
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 348.21 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 135625989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).