dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate

C16H19NO4S — CID 44721597

IUPACdipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H19NO4S/c1-9(2)20-15(18)13(16(19)21-10(3)4)14-17-11-7-5-6-8-12(11)22-14/h5-10,13H,1-4H3
InChIKeyCNXCXKFNUPGMFG-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.28
Rot. Bonds5

About dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate

dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate (PubChem CID 44721597) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
PubChem CID44721597
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namedipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H19NO4S/c1-9(2)20-15(18)13(16(19)21-10(3)4)14-17-11-7-5-6-8-12(11)22-14/h5-10,13H,1-4H3
InChIKeyCNXCXKFNUPGMFG-UHFFFAOYSA-N
XLogP3.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
CID 10856987
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl] 5-bromothiophene-2-carboxylate
CID 7120966

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate (CID 44721597) is dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)c1nc2ccccc2s1.
What is the InChIKey of dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate?
The InChIKey is CNXCXKFNUPGMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9(2)20-15(18)13(16(19)21-10(3)4)14-17-11-7-5-6-8-12(11)22-14/h5-10,13H,1-4H3.
What are the key properties of dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate?
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate has a molecular weight of 321.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate is sourced from PubChem (CID 44721597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).