2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione

C16H9ClN2O2S2 — CID 3995818

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H9ClN2O2S2/c17-9-5-6-13-12(7-9)18-16(23-13)22-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7H,8H2
InChIKeyQKZFVTHUGWIECW-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.30
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 3995818) has the molecular formula C16H9ClN2O2S2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID3995818
Molecular FormulaC16H9ClN2O2S2
Molecular Weight360.85 g/mol
Exact Mass359.98
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H9ClN2O2S2/c17-9-5-6-13-12(7-9)18-16(23-13)22-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7H,8H2
InChIKeyQKZFVTHUGWIECW-UHFFFAOYSA-N
XLogP4.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 2542706
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 10500759
5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride
CID 71327130
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 23762047
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 3995818) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is QKZFVTHUGWIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O2S2/c17-9-5-6-13-12(7-9)18-16(23-13)22-8-19-14(20)10-3-1-2-4-11(10)15(19)21/h1-7H,8H2.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 360.85 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 3995818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).