2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole

C19H18FN3S — CID 145155500

IUPAC2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1C1CNC1
InChIInChI=1S/C19H18FN3S/c1-11-16-6-12(2-5-19(16)24-23(11)14-8-21-9-14)17-10-22-18-7-13(20)3-4-15(17)18/h2-7,10-11,14,21-22H,8-9H2,1H3
InChIKeyWLRHGKOZVRMNIQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.33
Rot. Bonds2

About 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole

2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole (PubChem CID 145155500) has the molecular formula C19H18FN3S and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole.

Molecular Properties

Compound Name2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
PubChem CID145155500
Molecular FormulaC19H18FN3S
Molecular Weight339.44 g/mol
Exact Mass339.12
IUPAC Name2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1C1CNC1
InChIInChI=1S/C19H18FN3S/c1-11-16-6-12(2-5-19(16)24-23(11)14-8-21-9-14)17-10-22-18-7-13(20)3-4-15(17)18/h2-7,10-11,14,21-22H,8-9H2,1H3
InChIKeyWLRHGKOZVRMNIQ-UHFFFAOYSA-N
XLogP4.33
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
CID 145155538
2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538374
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
CID 145155534
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538381
N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
CID 145155524
4-[(3R)-5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]piperidin-2-one
CID 122529625
5-(6-fluoro-1H-indol-3-yl)-3-propan-2-yl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529278
5-(6-fluoro-1H-indol-3-yl)-3-propyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529397
3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529275
6-fluoro-3-(2-methyl-4-pyridinyl)-1H-indole
CID 160738701
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 122529444

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole?
The IUPAC name of 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole (CID 145155500) is 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole.
What is the SMILES notation for 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole?
The canonical SMILES for 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole?
The InChIKey is WLRHGKOZVRMNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S/c1-11-16-6-12(2-5-19(16)24-23(11)14-8-21-9-14)17-10-22-18-7-13(20)3-4-15(17)18/h2-7,10-11,14,21-22H,8-9H2,1H3.
What are the key properties of 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole?
2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole has a molecular weight of 339.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole is sourced from PubChem (CID 145155500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).