N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine

C18H12ClN3OS — CID 118642006

IUPACN-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine
SMILESClc1cc(Oc2ccccc2)cc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C18H12ClN3OS/c19-16-10-13(23-12-6-2-1-3-7-12)11-17(21-16)22-18-20-14-8-4-5-9-15(14)24-18/h1-11H,(H,20,21,22)
InChIKeyHSZORLMALBKQTO-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.88
Rot. Bonds4

About N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine

N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine (PubChem CID 118642006) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine
PubChem CID118642006
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC NameN-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine
SMILESClc1cc(Oc2ccccc2)cc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C18H12ClN3OS/c19-16-10-13(23-12-6-2-1-3-7-12)11-17(21-16)22-18-20-14-8-4-5-9-15(14)24-18/h1-11H,(H,20,21,22)
InChIKeyHSZORLMALBKQTO-UHFFFAOYSA-N
XLogP5.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
N-(2-bromo-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 175658877
N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine
CID 71395207
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
N-(6-chloro-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 87379371
N-[4-(3-chloropyrazin-2-yl)oxy-2-fluorophenyl]-1,3-benzothiazol-2-amine
CID 46207695
5-(1,3-benzothiazol-2-ylamino)pyrazine-2-carboxylic acid
CID 107372297
N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473750
N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 59326991
6-phenoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549639

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine (CID 118642006) is N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine is Clc1cc(Oc2ccccc2)cc(Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine?
The InChIKey is HSZORLMALBKQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-16-10-13(23-12-6-2-1-3-7-12)11-17(21-16)22-18-20-14-8-4-5-9-15(14)24-18/h1-11H,(H,20,21,22).
What are the key properties of N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine?
N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine has a molecular weight of 353.83 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 118642006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).