ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C17H20N2O3S — CID 143350482

IUPACethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC.COC1=CC=c2nc(C3=N[C@H](C(=O)O)CS3)ccc2=CC1
InChIInChI=1S/C15H14N2O3S.C2H6/c1-20-10-4-2-9-3-6-12(16-11(9)7-5-10)14-17-13(8-21-14)15(18)19;1-2/h2-3,5-7,13H,4,8H2,1H3,(H,18,19);1-2H3/t13-;/m0./s1
InChIKeyMPAXLDTUSUDJFG-ZOWNYOTGSA-N
MW332.43 g/mol
LogP1.55
Rot. Bonds3

About ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 143350482) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID143350482
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC.COC1=CC=c2nc(C3=N[C@H](C(=O)O)CS3)ccc2=CC1
InChIInChI=1S/C15H14N2O3S.C2H6/c1-20-10-4-2-9-3-6-12(16-11(9)7-5-10)14-17-13(8-21-14)15(18)19;1-2/h2-3,5-7,13H,4,8H2,1H3,(H,18,19);1-2H3/t13-;/m0./s1
InChIKeyMPAXLDTUSUDJFG-ZOWNYOTGSA-N
XLogP1.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 143350482) is ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC.COC1=CC=c2nc(C3=N[C@H](C(=O)O)CS3)ccc2=CC1.
What is the InChIKey of ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is MPAXLDTUSUDJFG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H14N2O3S.C2H6/c1-20-10-4-2-9-3-6-12(16-11(9)7-5-10)14-17-13(8-21-14)15(18)19;1-2/h2-3,5-7,13H,4,8H2,1H3,(H,18,19);1-2H3/t13-;/m0./s1.
What are the key properties of ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143350482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).