3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C17H18N2O5S — CID 121397417

IUPAC3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3C)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H18N2O5S/c1-10-6-18-16(25-10)11-3-12(17(21)22)5-14(4-11)24-8-13-7-23-9-15(20)19(13)2/h3-6,13H,7-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyCBFAPHQTADUOAZ-ZDUSSCGKSA-N
MW362.41 g/mol
LogP2.05
Rot. Bonds5

About 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397417) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID121397417
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
SMILESCc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3C)cc(C(=O)O)c2)s1
InChIInChI=1S/C17H18N2O5S/c1-10-6-18-16(25-10)11-3-12(17(21)22)5-14(4-11)24-8-13-7-23-9-15(20)19(13)2/h3-6,13H,7-9H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyCBFAPHQTADUOAZ-ZDUSSCGKSA-N
XLogP2.05
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397417) is 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OC[C@@H]3COCC(=O)N3C)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is CBFAPHQTADUOAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-10-6-18-16(25-10)11-3-12(17(21)22)5-14(4-11)24-8-13-7-23-9-15(20)19(13)2/h3-6,13H,7-9H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?
3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-4-methyl-5-oxomorpholin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).