3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide

C19H18FN3OS — CID 145155538

IUPAC3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1CCC(N)=O
InChIInChI=1S/C19H18FN3OS/c1-11-15-8-12(2-5-18(15)25-23(11)7-6-19(21)24)16-10-22-17-9-13(20)3-4-14(16)17/h2-5,8-11,22H,6-7H2,1H3,(H2,21,24)
InChIKeyTUTUNKNXMSOYMI-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.23
Rot. Bonds4

About 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide

3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide (PubChem CID 145155538) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
PubChem CID145155538
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
SMILESCC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1CCC(N)=O
InChIInChI=1S/C19H18FN3OS/c1-11-15-8-12(2-5-18(15)25-23(11)7-6-19(21)24)16-10-22-17-9-13(20)3-4-14(16)17/h2-5,8-11,22H,6-7H2,1H3,(H2,21,24)
InChIKeyTUTUNKNXMSOYMI-UHFFFAOYSA-N
XLogP4.23
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.23
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

2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538374
2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
CID 145155500
N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
CID 145155524
3-[6-(6-fluoro-1H-indol-3-yl)indazol-2-yl]propanamide
CID 118382629
3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529275
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
CID 145155534
3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529294
2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538381
3-[[2-ethyl-4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]propanamide
CID 126574732
2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
CID 122529453
4-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamoyl]butanamide
CID 140892882
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 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide?
The IUPAC name of 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide (CID 145155538) is 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide.
What is the SMILES notation for 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide?
The canonical SMILES for 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2SN1CCC(N)=O.
What is the InChIKey of 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide?
The InChIKey is TUTUNKNXMSOYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-11-15-8-12(2-5-18(15)25-23(11)7-6-19(21)24)16-10-22-17-9-13(20)3-4-14(16)17/h2-5,8-11,22H,6-7H2,1H3,(H2,21,24).
What are the key properties of 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide?
3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide has a molecular weight of 355.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 145155538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).