2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C11H18N2O3S2 — CID 63781824

IUPAC2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O3S2/c1-8-13(9(7-18-8)10(14)15)11(16)12-3-2-5-17-6-4-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyYOXUNFULYPRXBR-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.39
Rot. Bonds1

About 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781824) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781824
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)N1CCCSCC1
InChIInChI=1S/C11H18N2O3S2/c1-8-13(9(7-18-8)10(14)15)11(16)12-3-2-5-17-6-4-12/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyYOXUNFULYPRXBR-UHFFFAOYSA-N
XLogP1.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 63781824) is 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)N1CCCSCC1.
What is the InChIKey of 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YOXUNFULYPRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-8-13(9(7-18-8)10(14)15)11(16)12-3-2-5-17-6-4-12/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,4-thiazepane-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).