7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C15H15NO5S — CID 2999832

IUPAC7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12
InChIInChI=1S/C15H15NO5S/c17-13-3-4-15(16(13)10(8-22-15)14(18)19)9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10H,3-6,8H2,(H,18,19)
InChIKeyQQDIEEWOUOJCOZ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.43
Rot. Bonds2

About 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 2999832) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID2999832
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESO=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12
InChIInChI=1S/C15H15NO5S/c17-13-3-4-15(16(13)10(8-22-15)14(18)19)9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10H,3-6,8H2,(H,18,19)
InChIKeyQQDIEEWOUOJCOZ-UHFFFAOYSA-N
XLogP1.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5309548
2,3-Dihydro-1,4-benzodioxin-6-YL(thiomorpholin-4-YL)acetic acid
CID 72859395
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxylic acid
CID 4622297
2-(3,4-Dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 42728567
6,7-Dimethoxy-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 4529150
1-(3-Acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 12773834
cis-1-(3-Acetylthiopropanoyl)-5-(3,4-dimethoxyphenyl)proline
CID 12773835
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 12898791
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 12898794
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 12898795
2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 12898799
1-(2-Acetylsulfanylpropanoyl)-5-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 140335287

Frequently Asked Questions

What is the IUPAC name of 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 2999832) is 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is O=C(O)C1CSC2(c3ccc4c(c3)OCCO4)CCC(=O)N12.
What is the InChIKey of 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is QQDIEEWOUOJCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c17-13-3-4-15(16(13)10(8-22-15)14(18)19)9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10H,3-6,8H2,(H,18,19).
What are the key properties of 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 2999832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).