5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one

C17H14N2O4S2 — CID 170322106

IUPAC5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one
SMILESO=c1c2cc(O)ccc2sn1CCCn1sc2ccc(O)cc2c1=O
InChIInChI=1S/C17H14N2O4S2/c20-10-2-4-14-12(8-10)16(22)18(24-14)6-1-7-19-17(23)13-9-11(21)3-5-15(13)25-19/h2-5,8-9,20-21H,1,6-7H2
InChIKeyUUQZDDPYNWSYSH-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.94
Rot. Bonds4

About 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one

5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one (PubChem CID 170322106) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one
PubChem CID170322106
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one
SMILESO=c1c2cc(O)ccc2sn1CCCn1sc2ccc(O)cc2c1=O
InChIInChI=1S/C17H14N2O4S2/c20-10-2-4-14-12(8-10)16(22)18(24-14)6-1-7-19-17(23)13-9-11(21)3-5-15(13)25-19/h2-5,8-9,20-21H,1,6-7H2
InChIKeyUUQZDDPYNWSYSH-UHFFFAOYSA-N
XLogP2.94
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one with MolForge

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Related Compounds

5-Hydroxy-2-[2-(5-hydroxy-3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one
CID 70690123
5-Methoxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 155513347
5-Hydroxy-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 155554740
2-(3-Hydroxybenzyl)benzo[d]isothiazol-3(2h)-one
CID 102056950
2-(3-Hydroxybenzyl)benzo[d]isothiazol-3(2h)-one-1,1-dioxide
CID 155902987
2-Benzyl-5-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 21304748
1,1-Dioxo-1,2-benzothiazol-3-one;7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 70376459
5-Hydroxy-6-methyl-2-propan-2-yl-1,2-benzothiazol-3-one
CID 118546814
5-Methoxy-2-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
CID 123488285
5-Methoxy-2-[2-(5-methoxy-3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2-benzothiazol-3-one
CID 123883423
5-Hydroxy-2-(2-methyl-1,2-dihydropyridin-4-yl)-1,2-benzothiazol-3-one
CID 142844223
2-[6-[5-[2-(Dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one
CID 146478530

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one (CID 170322106) is 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one is O=c1c2cc(O)ccc2sn1CCCn1sc2ccc(O)cc2c1=O.
What is the InChIKey of 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one?
The InChIKey is UUQZDDPYNWSYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c20-10-2-4-14-12(8-10)16(22)18(24-14)6-1-7-19-17(23)13-9-11(21)3-5-15(13)25-19/h2-5,8-9,20-21H,1,6-7H2.
What are the key properties of 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one?
5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one has a molecular weight of 374.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-(5-hydroxy-3-oxo-1,2-benzothiazol-2-yl)propyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 170322106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).