[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C18H16N2O3S — CID 4035225

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(17(21)19-10-13-5-3-2-4-6-13)23-18(22)14-7-8-15-16(9-14)24-11-20-15/h2-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyNMKZFDHRGGRBKC-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.16
Rot. Bonds5

About [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4035225) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID4035225
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(17(21)19-10-13-5-3-2-4-6-13)23-18(22)14-7-8-15-16(9-14)24-11-20-15/h2-9,11-12H,10H2,1H3,(H,19,21)
InChIKeyNMKZFDHRGGRBKC-UHFFFAOYSA-N
XLogP3.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 4035225) is [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is NMKZFDHRGGRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(17(21)19-10-13-5-3-2-4-6-13)23-18(22)14-7-8-15-16(9-14)24-11-20-15/h2-9,11-12H,10H2,1H3,(H,19,21).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4035225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).