6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one

C23H20N4O2S — CID 23647548

IUPAC6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O2S/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1
InChIKeyGSOOCUKQXWSOSO-KRWDZBQOSA-N
MW416.51 g/mol
LogP4.08
Rot. Bonds6

About 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one

6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one (PubChem CID 23647548) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one
PubChem CID23647548
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one
SMILESN[C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H20N4O2S/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1
InChIKeyGSOOCUKQXWSOSO-KRWDZBQOSA-N
XLogP4.08
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one (CID 23647548) is 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one is N[C@H](COc1cncc(-c2ccc3[nH]c(=O)sc3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is GSOOCUKQXWSOSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N4O2S/c24-17(7-16-11-26-20-4-2-1-3-19(16)20)13-29-18-8-15(10-25-12-18)14-5-6-21-22(9-14)30-23(28)27-21/h1-6,8-12,17,26H,7,13,24H2,(H,27,28)/t17-/m0/s1.
What are the key properties of 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one?
6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 416.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 23647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).