[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C24H28N2O3S — CID 2581513

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H28N2O3S/c1-16(2)13-26(14-17(3)4)22(27)15-29-24(28)19-10-6-5-9-18(19)23-25-20-11-7-8-12-21(20)30-23/h5-12,16-17H,13-15H2,1-4H3
InChIKeyFKVGGUZOSWWVLM-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.26
Rot. Bonds8

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2581513) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2581513
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H28N2O3S/c1-16(2)13-26(14-17(3)4)22(27)15-29-24(28)19-10-6-5-9-18(19)23-25-20-11-7-8-12-21(20)30-23/h5-12,16-17H,13-15H2,1-4H3
InChIKeyFKVGGUZOSWWVLM-UHFFFAOYSA-N
XLogP5.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.26
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-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 9491487
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 7417926
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364822
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364049
[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

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2581513) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is FKVGGUZOSWWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)13-26(14-17(3)4)22(27)15-29-24(28)19-10-6-5-9-18(19)23-25-20-11-7-8-12-21(20)30-23/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 424.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2581513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).