4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid

C14H18N2O5S2 — CID 108773507

IUPAC4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(Nc1nc2ccc(OC)cc2s1)C(=O)O
InChIInChI=1S/C14H18N2O5S2/c1-3-23(19,20)7-6-11(13(17)18)16-14-15-10-5-4-9(21-2)8-12(10)22-14/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRSGDHWDODBYXNJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.99
Rot. Bonds8

About 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid

4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid (PubChem CID 108773507) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
PubChem CID108773507
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(Nc1nc2ccc(OC)cc2s1)C(=O)O
InChIInChI=1S/C14H18N2O5S2/c1-3-23(19,20)7-6-11(13(17)18)16-14-15-10-5-4-9(21-2)8-12(10)22-14/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRSGDHWDODBYXNJ-UHFFFAOYSA-N
XLogP1.99
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
(2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)methylamino]hexanoic acid
CID 120511784
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777972
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid (CID 108773507) is 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid is CCS(=O)(=O)CCC(Nc1nc2ccc(OC)cc2s1)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
The InChIKey is RSGDHWDODBYXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c1-3-23(19,20)7-6-11(13(17)18)16-14-15-10-5-4-9(21-2)8-12(10)22-14/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid?
4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid has a molecular weight of 358.44 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 108773507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).