3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid

C17H15NO4S2 — CID 57011951

IUPAC3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C(O)CCSc2nc3ccccc3s2)c1
InChIInChI=1S/C17H15NO4S2/c19-13-6-5-10(16(21)22)9-11(13)14(20)7-8-23-17-18-12-3-1-2-4-15(12)24-17/h1-6,9,14,19-20H,7-8H2,(H,21,22)
InChIKeyNONQKHWOHWEVCH-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.92
Rot. Bonds6

About 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid

3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid (PubChem CID 57011951) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid
PubChem CID57011951
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Name3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(C(O)CCSc2nc3ccccc3s2)c1
InChIInChI=1S/C17H15NO4S2/c19-13-6-5-10(16(21)22)9-11(13)14(20)7-8-23-17-18-12-3-1-2-4-15(12)24-17/h1-6,9,14,19-20H,7-8H2,(H,21,22)
InChIKeyNONQKHWOHWEVCH-UHFFFAOYSA-N
XLogP3.92
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
CID 19698753
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid (CID 57011951) is 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(C(O)CCSc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid?
The InChIKey is NONQKHWOHWEVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c19-13-6-5-10(16(21)22)9-11(13)14(20)7-8-23-17-18-12-3-1-2-4-15(12)24-17/h1-6,9,14,19-20H,7-8H2,(H,21,22).
What are the key properties of 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid?
3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 57011951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).