3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid

C14H13NO3S2 — CID 106600541

IUPAC3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13NO3S2/c16-13(17)6-5-9-7-20-14(15-9)11-8-19-12-4-2-1-3-10(12)18-11/h1-4,7,11H,5-6,8H2,(H,16,17)
InChIKeyHUMFDGNTLHKMQW-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.39
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 106600541) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID106600541
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C14H13NO3S2/c16-13(17)6-5-9-7-20-14(15-9)11-8-19-12-4-2-1-3-10(12)18-11/h1-4,7,11H,5-6,8H2,(H,16,17)
InChIKeyHUMFDGNTLHKMQW-UHFFFAOYSA-N
XLogP3.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole-4-carboxylate
CID 106600530
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
3-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087902
4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
CID 95295979
3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485214
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 65352137
methyl 3-[2-[(2S)-4-benzylmorpholin-2-yl]-1,3-thiazol-4-yl]propanoate
CID 99843497

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid (CID 106600541) is 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(C2CSc3ccccc3O2)n1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is HUMFDGNTLHKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-13(17)6-5-9-7-20-14(15-9)11-8-19-12-4-2-1-3-10(12)18-11/h1-4,7,11H,5-6,8H2,(H,16,17).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 307.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 106600541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).