2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid

C16H14N2O5S — CID 119213695

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
SMILESO=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O5S/c19-14(18-13(16(20)21)8-1-2-8)10-6-24-15(17-10)9-3-4-11-12(5-9)23-7-22-11/h3-6,8,13H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyQXBBLRLIPMUGSX-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.13
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid

2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid (PubChem CID 119213695) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
PubChem CID119213695
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid
SMILESO=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H14N2O5S/c19-14(18-13(16(20)21)8-1-2-8)10-6-24-15(17-10)9-3-4-11-12(5-9)23-7-22-11/h3-6,8,13H,1-2,7H2,(H,18,19)(H,20,21)
InChIKeyQXBBLRLIPMUGSX-UHFFFAOYSA-N
XLogP2.13
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid (CID 119213695) is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid is O=C(NC(C(=O)O)C1CC1)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid?
The InChIKey is QXBBLRLIPMUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c19-14(18-13(16(20)21)8-1-2-8)10-6-24-15(17-10)9-3-4-11-12(5-9)23-7-22-11/h3-6,8,13H,1-2,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid?
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid has a molecular weight of 346.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).