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

C19H16ClN2O4S2+ — CID 163845945

IUPAC4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
SMILESO=C([OH2+])CCCc1cc2cc(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)/p+1
InChIKeyOQDQIFQRNZIEEJ-UHFFFAOYSA-O
MW435.93 g/mol
LogP3.72
Rot. Bonds6

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

4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium (PubChem CID 163845945) has the molecular formula C19H16ClN2O4S2+ and a molecular weight of 435.93 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
PubChem CID163845945
Molecular FormulaC19H16ClN2O4S2+
Molecular Weight435.93 g/mol
Exact Mass435.02
IUPAC Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium
SMILESO=C([OH2+])CCCc1cc2cc(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)/p+1
InChIKeyOQDQIFQRNZIEEJ-UHFFFAOYSA-O
XLogP3.72
TPSA91.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 146309115
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159
ethyl 2-[[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoate
CID 142783948
methyl 4-[1-(1-acetylindol-5-yl)sulfonyl-5-chloroindol-2-yl]butanoate
CID 68675957
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
CID 68677049
3-[5-chloro-1-(1H-indol-5-ylsulfonyl)indol-2-yl]propanoic acid
CID 68676043
2-(1,3-benzothiazol-6-ylsulfonyl)-5-[2-(4-chlorophenyl)ethyl]-1,2,4-triazol-3-amine
CID 146020331
methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
CID 68675545
1-(1,3-benzothiazol-6-ylsulfonyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazole-3,5-diamine
CID 146020290
3-[5-chloro-1-[(2-methyl-1,3-benzothiazol-7-yl)sulfonyl]indol-2-yl]propanoic acid
CID 68677335

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium?
The IUPAC name of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium (CID 163845945) is 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium?
The canonical SMILES for 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium is O=C([OH2+])CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium?
The InChIKey is OQDQIFQRNZIEEJ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium?
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoyloxidanium has a molecular weight of 435.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 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]butanoyloxidanium is sourced from PubChem (CID 163845945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).