4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

C19H15ClN2O4S2 — CID 146309115

IUPAC4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)/i1D2,2D2,3D2
InChIKeyOQDQIFQRNZIEEJ-NMFSSPJFSA-N
MW440.96 g/mol
LogP4.55
Rot. Bonds6

About 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid

4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (PubChem CID 146309115) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 440.96 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
PubChem CID146309115
Molecular FormulaC19H15ClN2O4S2
Molecular Weight440.96 g/mol
Exact Mass440.05
IUPAC Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)/i1D2,2D2,3D2
InChIKeyOQDQIFQRNZIEEJ-NMFSSPJFSA-N
XLogP4.55
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid (CID 146309115) is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The canonical SMILES for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
The InChIKey is OQDQIFQRNZIEEJ-NMFSSPJFSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)/i1D2,2D2,3D2.
What are the key properties of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid?
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid has a molecular weight of 440.96 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid is sourced from PubChem (CID 146309115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).