1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate

C16H19NO4S2 — CID 54243947

IUPAC1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate
SMILESCCCCC(CC(=O)OC)C(=O)OSc1nc2ccccc2s1
InChIInChI=1S/C16H19NO4S2/c1-3-4-7-11(10-14(18)20-2)15(19)21-23-16-17-12-8-5-6-9-13(12)22-16/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyQRXVIYURTQTGFH-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.22
Rot. Bonds8

About 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate

1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate (PubChem CID 54243947) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate.

Molecular Properties

Compound Name1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate
PubChem CID54243947
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate
SMILESCCCCC(CC(=O)OC)C(=O)OSc1nc2ccccc2s1
InChIInChI=1S/C16H19NO4S2/c1-3-4-7-11(10-14(18)20-2)15(19)21-23-16-17-12-8-5-6-9-13(12)22-16/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyQRXVIYURTQTGFH-UHFFFAOYSA-N
XLogP4.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
methyl 3-(1,3-benzothiazol-2-ylmethylsulfonyl)butanoate
CID 115629693
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate?
The IUPAC name of 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate (CID 54243947) is 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate.
What is the SMILES notation for 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate?
The canonical SMILES for 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate is CCCCC(CC(=O)OC)C(=O)OSc1nc2ccccc2s1.
What is the InChIKey of 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate?
The InChIKey is QRXVIYURTQTGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-3-4-7-11(10-14(18)20-2)15(19)21-23-16-17-12-8-5-6-9-13(12)22-16/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate?
1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate has a molecular weight of 353.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-benzothiazol-2-ylsulfanyl) 4-O-methyl 2-butylbutanedioate is sourced from PubChem (CID 54243947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).