2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone

C15H11NO3S2 — CID 2469037

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O
InChIInChI=1S/C15H11NO3S2/c17-9-5-6-10(12(18)7-9)13(19)8-20-15-16-11-3-1-2-4-14(11)21-15/h1-7,17-18H,8H2
InChIKeyCRCSLLUFICMUTL-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.68
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 2469037) has the molecular formula C15H11NO3S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID2469037
Molecular FormulaC15H11NO3S2
Molecular Weight317.39 g/mol
Exact Mass317.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O
InChIInChI=1S/C15H11NO3S2/c17-9-5-6-10(12(18)7-9)13(19)8-20-15-16-11-3-1-2-4-14(11)21-15/h1-7,17-18H,8H2
InChIKeyCRCSLLUFICMUTL-UHFFFAOYSA-N
XLogP3.68
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone (CID 2469037) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone is O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is CRCSLLUFICMUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S2/c17-9-5-6-10(12(18)7-9)13(19)8-20-15-16-11-3-1-2-4-14(11)21-15/h1-7,17-18H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 317.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 2469037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).