[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate

C22H18N2O4S — CID 7814627

IUPAC[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccco1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O4S/c1-14(28-22(26)18-6-4-12-27-18)21(25)23-16-10-8-15(9-11-16)13-20-24-17-5-2-3-7-19(17)29-20/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyBPDPLGFPNDUXLY-AWEZNQCLSA-N
MW406.46 g/mol
LogP4.66
Rot. Bonds6

About [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate

[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 7814627) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
PubChem CID7814627
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccco1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O4S/c1-14(28-22(26)18-6-4-12-27-18)21(25)23-16-10-8-15(9-11-16)13-20-24-17-5-2-3-7-19(17)29-20/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyBPDPLGFPNDUXLY-AWEZNQCLSA-N
XLogP4.66
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419641
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814267
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7486717
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814374
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate (CID 7814627) is [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate is C[C@H](OC(=O)c1ccco1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?
The InChIKey is BPDPLGFPNDUXLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14(28-22(26)18-6-4-12-27-18)21(25)23-16-10-8-15(9-11-16)13-20-24-17-5-2-3-7-19(17)29-20/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate?
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 7814627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).