2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone

C21H13ClN2OS3 — CID 4687926

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H13ClN2OS3/c22-13-9-10-17-14(11-13)23-21(28-17)26-12-20(25)24-15-5-1-3-7-18(15)27-19-8-4-2-6-16(19)24/h1-11H,12H2
InChIKeyHMOYEEDGNUJRIW-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.87
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 4687926) has the molecular formula C21H13ClN2OS3 and a molecular weight of 441.00 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID4687926
Molecular FormulaC21H13ClN2OS3
Molecular Weight441.00 g/mol
Exact Mass439.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H13ClN2OS3/c22-13-9-10-17-14(11-13)23-21(28-17)26-12-20(25)24-15-5-1-3-7-18(15)27-19-8-4-2-6-16(19)24/h1-11H,12H2
InChIKeyHMOYEEDGNUJRIW-UHFFFAOYSA-N
XLogP6.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3995818
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-naphthalen-1-ylacetamide
CID 3850892
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-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
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
1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24569710

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 4687926) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nc2cc(Cl)ccc2s1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is HMOYEEDGNUJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2OS3/c22-13-9-10-17-14(11-13)23-21(28-17)26-12-20(25)24-15-5-1-3-7-18(15)27-19-8-4-2-6-16(19)24/h1-11H,12H2.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 441.00 g/mol, XLogP of 6.87, 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)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 4687926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).