2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C14H20N2O4S — CID 104766962

IUPAC2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCOC1(CNc2nc3c(s2)CCCC3C(=O)O)CCOC1
InChIInChI=1S/C14H20N2O4S/c1-19-14(5-6-20-8-14)7-15-13-16-11-9(12(17)18)3-2-4-10(11)21-13/h9H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBMERPBLYULYTTO-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.87
Rot. Bonds5

About 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 104766962) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID104766962
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCOC1(CNc2nc3c(s2)CCCC3C(=O)O)CCOC1
InChIInChI=1S/C14H20N2O4S/c1-19-14(5-6-20-8-14)7-15-13-16-11-9(12(17)18)3-2-4-10(11)21-13/h9H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBMERPBLYULYTTO-UHFFFAOYSA-N
XLogP1.87
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 104766962) is 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is COC1(CNc2nc3c(s2)CCCC3C(=O)O)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is BMERPBLYULYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-14(5-6-20-8-14)7-15-13-16-11-9(12(17)18)3-2-4-10(11)21-13/h9H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 104766962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).