4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol

C18H17ClN2OS — CID 174482881

IUPAC4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
SMILES[H]/N=C(\CCC)Cc1ccc2nc(-c3cc(Cl)ccc3O)sc2c1
InChIInChI=1S/C18H17ClN2OS/c1-2-3-13(20)8-11-4-6-15-17(9-11)23-18(21-15)14-10-12(19)5-7-16(14)22/h4-7,9-10,20,22H,2-3,8H2,1H3/b20-13+
InChIKeyNSVGWQSHPFVZAV-DEDYPNTBSA-N
MW344.87 g/mol
LogP5.68
Rot. Bonds5

About 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol

4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 174482881) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID174482881
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
SMILES[H]/N=C(\CCC)Cc1ccc2nc(-c3cc(Cl)ccc3O)sc2c1
InChIInChI=1S/C18H17ClN2OS/c1-2-3-13(20)8-11-4-6-15-17(9-11)23-18(21-15)14-10-12(19)5-7-16(14)22/h4-7,9-10,20,22H,2-3,8H2,1H3/b20-13+
InChIKeyNSVGWQSHPFVZAV-DEDYPNTBSA-N
XLogP5.68
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol (CID 174482881) is 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol is [H]/N=C(\CCC)Cc1ccc2nc(-c3cc(Cl)ccc3O)sc2c1.
What is the InChIKey of 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is NSVGWQSHPFVZAV-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-2-3-13(20)8-11-4-6-15-17(9-11)23-18(21-15)14-10-12(19)5-7-16(14)22/h4-7,9-10,20,22H,2-3,8H2,1H3/b20-13+.
What are the key properties of 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 344.87 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 174482881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).