2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate

C17H13NO3S — CID 2581641

IUPAC2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H13NO3S/c1-11(19)10-21-17(20)13-7-3-2-6-12(13)16-18-14-8-4-5-9-15(14)22-16/h2-9H,10H2,1H3
InChIKeyLKULZXXUQJQNPK-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.71
Rot. Bonds4

About 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate

2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2581641) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2581641
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H13NO3S/c1-11(19)10-21-17(20)13-7-3-2-6-12(13)16-18-14-8-4-5-9-15(14)22-16/h2-9H,10H2,1H3
InChIKeyLKULZXXUQJQNPK-UHFFFAOYSA-N
XLogP3.71
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581513
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 9491487
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3521063
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7418016

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate (CID 2581641) is 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate is CC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is LKULZXXUQJQNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-11(19)10-21-17(20)13-7-3-2-6-12(13)16-18-14-8-4-5-9-15(14)22-16/h2-9H,10H2,1H3.
What are the key properties of 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate?
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 311.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2581641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).