[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C25H22N2O5S2 — CID 4804277

IUPAC[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N2O5S2/c1-16(32-25(29)18-9-13-20(14-10-18)34(2,30)31)24(28)26-19-11-7-17(8-12-19)15-23-27-21-5-3-4-6-22(21)33-23/h3-14,16H,15H2,1-2H3,(H,26,28)
InChIKeyYCSMIZMRDHULQW-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.47
Rot. Bonds7

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

[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 4804277) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID4804277
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H22N2O5S2/c1-16(32-25(29)18-9-13-20(14-10-18)34(2,30)31)24(28)26-19-11-7-17(8-12-19)15-23-27-21-5-3-4-6-22(21)33-23/h3-14,16H,15H2,1-2H3,(H,26,28)
InChIKeyYCSMIZMRDHULQW-UHFFFAOYSA-N
XLogP4.47
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
[(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
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979150
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 4804277) is [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is CC(OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is YCSMIZMRDHULQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-16(32-25(29)18-9-13-20(14-10-18)34(2,30)31)24(28)26-19-11-7-17(8-12-19)15-23-27-21-5-3-4-6-22(21)33-23/h3-14,16H,15H2,1-2H3,(H,26,28).
What are the key properties of [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 494.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 4804277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).