3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid

C19H15ClN2O4S2 — CID 68677335

IUPAC3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
SMILESCc1nc2cccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)c2s1
InChIInChI=1S/C19H15ClN2O4S2/c1-11-21-15-3-2-4-17(19(15)27-11)28(25,26)22-14(6-8-18(23)24)10-12-9-13(20)5-7-16(12)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24)
InChIKeySOPUEIGDWOUSOD-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.47
Rot. Bonds5

About 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid

3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid (PubChem CID 68677335) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
PubChem CID68677335
Molecular FormulaC19H15ClN2O4S2
Molecular Weight434.93 g/mol
Exact Mass434.02
IUPAC Name3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
SMILESCc1nc2cccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)c2s1
InChIInChI=1S/C19H15ClN2O4S2/c1-11-21-15-3-2-4-17(19(15)27-11)28(25,26)22-14(6-8-18(23)24)10-12-9-13(20)5-7-16(12)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24)
InChIKeySOPUEIGDWOUSOD-UHFFFAOYSA-N
XLogP4.47
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid (CID 68677335) is 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid is Cc1nc2cccc(S(=O)(=O)n3c(CCC(=O)O)cc4cc(Cl)ccc43)c2s1.
What is the InChIKey of 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid?
The InChIKey is SOPUEIGDWOUSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c1-11-21-15-3-2-4-17(19(15)27-11)28(25,26)22-14(6-8-18(23)24)10-12-9-13(20)5-7-16(12)22/h2-5,7,9-10H,6,8H2,1H3,(H,23,24).
What are the key properties of 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid?
3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid has a molecular weight of 434.93 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid is sourced from PubChem (CID 68677335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).