[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

C22H22N2O4S — CID 7895836

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N2O4S/c1-14(25)16-7-5-8-17(13-16)23-22(27)15(2)28-21(26)12-6-11-20-24-18-9-3-4-10-19(18)29-20/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyQDTTXKIRQQAUDZ-HNNXBMFYSA-N
MW410.50 g/mol
LogP4.39
Rot. Bonds8

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895836) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895836
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCc2nc3ccccc3s2)c1
InChIInChI=1S/C22H22N2O4S/c1-14(25)16-7-5-8-17(13-16)23-22(27)15(2)28-21(26)12-6-11-20-24-18-9-3-4-10-19(18)29-20/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyQDTTXKIRQQAUDZ-HNNXBMFYSA-N
XLogP4.39
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846973
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 29486179
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 8748679
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4019087

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895836) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCc2nc3ccccc3s2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is QDTTXKIRQQAUDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14(25)16-7-5-8-17(13-16)23-22(27)15(2)28-21(26)12-6-11-20-24-18-9-3-4-10-19(18)29-20/h3-5,7-10,13,15H,6,11-12H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 410.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).