5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid

C20H20BrClN2O4S — CID 155367323

IUPAC5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCS(O)(O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H20BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11,27-28H,6-9,12H2,(H,25,26)
InChIKeyZHFCIZJXZBYGMM-UHFFFAOYSA-N
MW499.81 g/mol
LogP5.31
Rot. Bonds4

About 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid

5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid (PubChem CID 155367323) has the molecular formula C20H20BrClN2O4S and a molecular weight of 499.81 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
PubChem CID155367323
Molecular FormulaC20H20BrClN2O4S
Molecular Weight499.81 g/mol
Exact Mass498.00
IUPAC Name5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCS(O)(O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H20BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11,27-28H,6-9,12H2,(H,25,26)
InChIKeyZHFCIZJXZBYGMM-UHFFFAOYSA-N
XLogP5.31
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.81
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The IUPAC name of 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid (CID 155367323) is 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid is O=C(O)c1c(CN2CCS(O)(O)CC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
The InChIKey is ZHFCIZJXZBYGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4S/c21-16-10-14-15(12-23-6-8-29(27,28)9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11,27-28H,6-9,12H2,(H,25,26).
What are the key properties of 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid?
5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid has a molecular weight of 499.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155367323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).