1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate

C19H18N2O3S — CID 46819687

IUPAC1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCc1nc2ccccc2s1)NC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13(20-19(23)14-7-3-2-4-8-14)11-18(22)24-12-17-21-15-9-5-6-10-16(15)25-17/h2-10,13H,11-12H2,1H3,(H,20,23)
InChIKeyTVRVSFBGQIFAAD-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.55
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate

1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate (PubChem CID 46819687) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
PubChem CID46819687
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCc1nc2ccccc2s1)NC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-13(20-19(23)14-7-3-2-4-8-14)11-18(22)24-12-17-21-15-9-5-6-10-16(15)25-17/h2-10,13H,11-12H2,1H3,(H,20,23)
InChIKeyTVRVSFBGQIFAAD-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
CID 55885353
2-oxopropyl 3-benzamidobutanoate
CID 46819800
methyl 3-benzamidobutanoate
CID 10857046
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
3,3,3-trichloropropyl 3-benzamidobutanoate
CID 54402612
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 42899546
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate (CID 46819687) is 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate is CC(CC(=O)OCc1nc2ccccc2s1)NC(=O)c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate?
The InChIKey is TVRVSFBGQIFAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13(20-19(23)14-7-3-2-4-8-14)11-18(22)24-12-17-21-15-9-5-6-10-16(15)25-17/h2-10,13H,11-12H2,1H3,(H,20,23).
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate?
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate has a molecular weight of 354.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate is sourced from PubChem (CID 46819687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).