(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol

C12H13NO3S2 — CID 46177813

IUPAC(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
SMILESO=S(=O)(CC/C=C/CO)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO3S2/c14-8-4-1-5-9-18(15,16)12-13-10-6-2-3-7-11(10)17-12/h1-4,6-7,14H,5,8-9H2/b4-1+
InChIKeyZGEQGTULEOEYAQ-DAFODLJHSA-N
MW283.37 g/mol
LogP2.01
Rot. Bonds5

About (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol

(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol (PubChem CID 46177813) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
PubChem CID46177813
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
SMILESO=S(=O)(CC/C=C/CO)c1nc2ccccc2s1
InChIInChI=1S/C12H13NO3S2/c14-8-4-1-5-9-18(15,16)12-13-10-6-2-3-7-11(10)17-12/h1-4,6-7,14H,5,8-9H2/b4-1+
InChIKeyZGEQGTULEOEYAQ-DAFODLJHSA-N
XLogP2.01
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
2-(3,3-dimethylhept-5-ynylsulfonyl)-1,3-benzothiazole
CID 102367589
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
CID 175248868

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol?
The IUPAC name of (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol (CID 46177813) is (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol.
What is the SMILES notation for (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol?
The canonical SMILES for (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol is O=S(=O)(CC/C=C/CO)c1nc2ccccc2s1.
What is the InChIKey of (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol?
The InChIKey is ZGEQGTULEOEYAQ-DAFODLJHSA-N. The full InChI is InChI=1S/C12H13NO3S2/c14-8-4-1-5-9-18(15,16)12-13-10-6-2-3-7-11(10)17-12/h1-4,6-7,14H,5,8-9H2/b4-1+.
What are the key properties of (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol?
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol has a molecular weight of 283.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol is sourced from PubChem (CID 46177813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).