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

C20H20N2O3S2 — CID 7191466

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESC[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-14(19(24)21-15-8-3-2-4-9-15)25-18(23)12-7-13-26-20-22-16-10-5-6-11-17(16)27-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyQQSYBDDTNRZQBZ-AWEZNQCLSA-N
MW400.53 g/mol
LogP4.74
Rot. Bonds8

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

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 7191466) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID7191466
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESC[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-14(19(24)21-15-8-3-2-4-9-15)25-18(23)12-7-13-26-20-22-16-10-5-6-11-17(16)27-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyQQSYBDDTNRZQBZ-AWEZNQCLSA-N
XLogP4.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
[(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
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 7191466) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is C[C@H](OC(=O)CCCSc1nc2ccccc2s1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is QQSYBDDTNRZQBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-14(19(24)21-15-8-3-2-4-9-15)25-18(23)12-7-13-26-20-22-16-10-5-6-11-17(16)27-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 400.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 7191466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).