N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine

C23H18FN3S — CID 66573404

IUPACN-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(C(Nc2nc3ccccc3s2)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H18FN3S/c1-27-14-17(15-8-3-6-12-20(15)27)22(16-9-2-4-10-18(16)24)26-23-25-19-11-5-7-13-21(19)28-23/h2-14,22H,1H3,(H,25,26)
InChIKeyLHRVTEFMTIGMSX-UHFFFAOYSA-N
MW387.48 g/mol
LogP6.13
Rot. Bonds4

About N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine

N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 66573404) has the molecular formula C23H18FN3S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID66573404
Molecular FormulaC23H18FN3S
Molecular Weight387.48 g/mol
Exact Mass387.12
IUPAC NameN-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(C(Nc2nc3ccccc3s2)c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H18FN3S/c1-27-14-17(15-8-3-6-12-20(15)27)22(16-9-2-4-10-18(16)24)26-23-25-19-11-5-7-13-21(19)28-23/h2-14,22H,1H3,(H,25,26)
InChIKeyLHRVTEFMTIGMSX-UHFFFAOYSA-N
XLogP6.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine (CID 66573404) is N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine is Cn1cc(C(Nc2nc3ccccc3s2)c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is LHRVTEFMTIGMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3S/c1-27-14-17(15-8-3-6-12-20(15)27)22(16-9-2-4-10-18(16)24)26-23-25-19-11-5-7-13-21(19)28-23/h2-14,22H,1H3,(H,25,26).
What are the key properties of N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine?
N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 387.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(1-methylindol-3-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 66573404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).