4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid

C20H17ClN2O4S2 — CID 68676782

IUPAC4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid
SMILESCc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1
InChIInChI=1S/C20H17ClN2O4S2/c1-12-22-17-11-16(6-8-19(17)28-12)29(26,27)23-15(3-2-4-20(24)25)10-13-9-14(21)5-7-18(13)23/h5-11H,2-4H2,1H3,(H,24,25)
InChIKeyZHIXNPKWUNYGDX-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.86
Rot. Bonds6

About 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid

4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid (PubChem CID 68676782) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid
PubChem CID68676782
Molecular FormulaC20H17ClN2O4S2
Molecular Weight448.95 g/mol
Exact Mass448.03
IUPAC Name4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid
SMILESCc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1
InChIInChI=1S/C20H17ClN2O4S2/c1-12-22-17-11-16(6-8-19(17)28-12)29(26,27)23-15(3-2-4-20(24)25)10-13-9-14(21)5-7-18(13)23/h5-11H,2-4H2,1H3,(H,24,25)
InChIKeyZHIXNPKWUNYGDX-UHFFFAOYSA-N
XLogP4.86
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid (CID 68676782) is 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid is Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1.
What is the InChIKey of 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid?
The InChIKey is ZHIXNPKWUNYGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c1-12-22-17-11-16(6-8-19(17)28-12)29(26,27)23-15(3-2-4-20(24)25)10-13-9-14(21)5-7-18(13)23/h5-11H,2-4H2,1H3,(H,24,25).
What are the key properties of 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid?
4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid has a molecular weight of 448.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid is sourced from PubChem (CID 68676782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).