2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid

C10H8ClNO2S2 — CID 87233746

IUPAC2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid
SMILESCC(Oc1ccc2nc(Cl)sc2c1)C(=O)S
InChIInChI=1S/C10H8ClNO2S2/c1-5(9(13)15)14-6-2-3-7-8(4-6)16-10(11)12-7/h2-5H,1H3,(H,13,15)
InChIKeyZZIGSSHMSVBLDC-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.17
Rot. Bonds3

About 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid

2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid (PubChem CID 87233746) has the molecular formula C10H8ClNO2S2 and a molecular weight of 273.77 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid.

Molecular Properties

Compound Name2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid
PubChem CID87233746
Molecular FormulaC10H8ClNO2S2
Molecular Weight273.77 g/mol
Exact Mass272.97
IUPAC Name2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid
SMILESCC(Oc1ccc2nc(Cl)sc2c1)C(=O)S
InChIInChI=1S/C10H8ClNO2S2/c1-5(9(13)15)14-6-2-3-7-8(4-6)16-10(11)12-7/h2-5H,1H3,(H,13,15)
InChIKeyZZIGSSHMSVBLDC-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 67004559
6-propan-2-yloxy-1,3-benzothiazole-2-carboxamide
CID 119085444
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189959
2-chloro-1,3-benzothiazole-6-thiol
CID 70528967
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid?
The IUPAC name of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid (CID 87233746) is 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid.
What is the SMILES notation for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid?
The canonical SMILES for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid is CC(Oc1ccc2nc(Cl)sc2c1)C(=O)S.
What is the InChIKey of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid?
The InChIKey is ZZIGSSHMSVBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S2/c1-5(9(13)15)14-6-2-3-7-8(4-6)16-10(11)12-7/h2-5H,1H3,(H,13,15).
What are the key properties of 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid?
2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid has a molecular weight of 273.77 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]propanethioic S-acid is sourced from PubChem (CID 87233746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).