[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol

C20H18FN5O3S — CID 122529273

IUPAC[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol
SMILESCn1cnc(CN2C(CO)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(=O)=O)n1
InChIInChI=1S/C20H18FN5O3S/c1-25-11-23-20(24-25)9-26-18(10-27)15-6-12(2-5-19(15)30(26,28)29)16-8-22-17-7-13(21)3-4-14(16)17/h2-8,11,18,22,27H,9-10H2,1H3
InChIKeyPSSSKDUJDVBKPP-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.34
Rot. Bonds4

About [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol

[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol (PubChem CID 122529273) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol
PubChem CID122529273
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol
SMILESCn1cnc(CN2C(CO)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(=O)=O)n1
InChIInChI=1S/C20H18FN5O3S/c1-25-11-23-20(24-25)9-26-18(10-27)15-6-12(2-5-19(15)30(26,28)29)16-8-22-17-7-13(21)3-4-14(16)17/h2-8,11,18,22,27H,9-10H2,1H3
InChIKeyPSSSKDUJDVBKPP-UHFFFAOYSA-N
XLogP2.34
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol?
The IUPAC name of [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol (CID 122529273) is [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol.
What is the SMILES notation for [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol?
The canonical SMILES for [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol is Cn1cnc(CN2C(CO)c3cc(-c4c[nH]c5cc(F)ccc45)ccc3S2(=O)=O)n1.
What is the InChIKey of [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol?
The InChIKey is PSSSKDUJDVBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-25-11-23-20(24-25)9-26-18(10-27)15-6-12(2-5-19(15)30(26,28)29)16-8-22-17-7-13(21)3-4-14(16)17/h2-8,11,18,22,27H,9-10H2,1H3.
What are the key properties of [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol?
[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol has a molecular weight of 427.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol is sourced from PubChem (CID 122529273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).