2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

C23H22N2O5S — CID 1307383

IUPAC2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc2c(c1)c1c(n2C[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)C(=O)CCC1
InChIInChI=1S/C23H22N2O5S/c1-14-9-10-19-18(11-14)16-6-4-7-20(27)22(16)24(19)12-15(26)13-25-23(28)17-5-2-3-8-21(17)31(25,29)30/h2-3,5,8-11,15,26H,4,6-7,12-13H2,1H3/t15-/m0/s1
InChIKeyJFEFOYVYYQLBRW-HNNXBMFYSA-N
MW438.51 g/mol
LogP2.67
Rot. Bonds4

About 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 1307383) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID1307383
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc2c(c1)c1c(n2C[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)C(=O)CCC1
InChIInChI=1S/C23H22N2O5S/c1-14-9-10-19-18(11-14)16-6-4-7-20(27)22(16)24(19)12-15(26)13-25-23(28)17-5-2-3-8-21(17)31(25,29)30/h2-3,5,8-11,15,26H,4,6-7,12-13H2,1H3/t15-/m0/s1
InChIKeyJFEFOYVYYQLBRW-HNNXBMFYSA-N
XLogP2.67
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

9-(3-chloro-2-hydroxypropyl)-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 11837050
1-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propan-2-yl hydrogen sulfite
CID 57162676
dibenzyl-[2-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)ethyl]azanium
CID 3624451
9-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 2839057
9-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
CID 765866
2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3386011
2-[(2S)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1136295
2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1136292
1-(4-benzylpiperazin-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 4525016
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
CID 768661
ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 98183256

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 1307383) is 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc2c(c1)c1c(n2C[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)C(=O)CCC1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JFEFOYVYYQLBRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-14-9-10-19-18(11-14)16-6-4-7-20(27)22(16)24(19)12-15(26)13-25-23(28)17-5-2-3-8-21(17)31(25,29)30/h2-3,5,8-11,15,26H,4,6-7,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 438.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 1307383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).