2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate

C16H15NO5S2 — CID 8878495

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)c(C)s1
InChIInChI=1S/C16H15NO5S2/c1-10-9-13(11(2)23-10)16(19)22-8-7-17-15(18)12-5-3-4-6-14(12)24(17,20)21/h3-6,9H,7-8H2,1-2H3
InChIKeyFYKGZZCSSLFUAO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.37
Rot. Bonds4

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8878495) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
PubChem CID8878495
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)c(C)s1
InChIInChI=1S/C16H15NO5S2/c1-10-9-13(11(2)23-10)16(19)22-8-7-17-15(18)12-5-3-4-6-14(12)24(17,20)21/h3-6,9H,7-8H2,1-2H3
InChIKeyFYKGZZCSSLFUAO-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
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CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2456327
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 39967422
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 8662263

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate (CID 8878495) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)c(C)s1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is FYKGZZCSSLFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-10-9-13(11(2)23-10)16(19)22-8-7-17-15(18)12-5-3-4-6-14(12)24(17,20)21/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8878495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).