(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate

C22H14N2O3S2 — CID 2597277

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2ncsc2c1
InChIInChI=1S/C22H14N2O3S2/c25-21(12-27-22(26)14-9-10-15-20(11-14)28-13-23-15)24-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)24/h1-11,13H,12H2
InChIKeyKGTBFATVCQJBTA-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.28
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 2597277) has the molecular formula C22H14N2O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
PubChem CID2597277
Molecular FormulaC22H14N2O3S2
Molecular Weight418.50 g/mol
Exact Mass418.04
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2ncsc2c1
InChIInChI=1S/C22H14N2O3S2/c25-21(12-27-22(26)14-9-10-15-20(11-14)28-13-23-15)24-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)24/h1-11,13H,12H2
InChIKeyKGTBFATVCQJBTA-UHFFFAOYSA-N
XLogP5.28
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
CID 7531970
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 42983019
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4779917
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
(2-acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831
(3-oxo-3-phenothiazin-10-ylpropyl) 3H-benzimidazole-5-carboxylate
CID 23999443
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7276401

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate (CID 2597277) is (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc2ncsc2c1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is KGTBFATVCQJBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S2/c25-21(12-27-22(26)14-9-10-15-20(11-14)28-13-23-15)24-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)24/h1-11,13H,12H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).