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

C18H17FN2OS — CID 174482863

IUPAC4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
SMILES[H]/N=C(\CCC)Cc1ccc2nc(-c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C18H17FN2OS/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+
InChIKeyDRDBNBJUBHJSKO-DEDYPNTBSA-N
MW328.41 g/mol
LogP5.17
Rot. Bonds5

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

4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 174482863) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID174482863
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
SMILES[H]/N=C(\CCC)Cc1ccc2nc(-c3cc(F)ccc3O)sc2c1
InChIInChI=1S/C18H17FN2OS/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+
InChIKeyDRDBNBJUBHJSKO-DEDYPNTBSA-N
XLogP5.17
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol
CID 174482881
4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
CID 135524558
2-(4-fluorophenyl)-1,3-benzothiazol-6-ol
CID 16734166
(NE)-N-[[2-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]methylidene]hydroxylamine
CID 136862914
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 50849830
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodophenol
CID 114103523
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
5-fluoro-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-(2-methylbutan-2-yl)phenol
CID 144565740
2-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]phenol
CID 2210450
3-fluoro-4-[6-(methylamino)-1,3-benzothiazol-2-yl]phenol
CID 135610914

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol (CID 174482863) is 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol is [H]/N=C(\CCC)Cc1ccc2nc(-c3cc(F)ccc3O)sc2c1.
What is the InChIKey of 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is DRDBNBJUBHJSKO-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H17FN2OS/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-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol?
4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 328.41 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-(2-iminopentyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 174482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).