3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C23H23N3O4S2 — CID 138571258

IUPAC3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1
InChIInChI=1S/C23H23N3O4S2/c1-32(28,29)21-6-2-16(3-7-21)12-20-14-24-22(31-20)25-9-8-17-4-5-19(13-18(17)15-25)26-10-11-30-23(26)27/h2-7,13-14H,8-12,15H2,1H3
InChIKeyHMHNIVQCRWRGBK-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.66
Rot. Bonds5

About 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 138571258) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID138571258
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESCS(=O)(=O)c1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1
InChIInChI=1S/C23H23N3O4S2/c1-32(28,29)21-6-2-16(3-7-21)12-20-14-24-22(31-20)25-9-8-17-4-5-19(13-18(17)15-25)26-10-11-30-23(26)27/h2-7,13-14H,8-12,15H2,1H3
InChIKeyHMHNIVQCRWRGBK-UHFFFAOYSA-N
XLogP3.66
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

US11459321, Example 51
CID 138571168
US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 57
CID 138571198
US11459321, Example 34
CID 138571208
US11459321, Example 32
CID 138571210
US11459321, Example 31
CID 138571211
US11459321, Example 36
CID 138571224
US11459321, Example 62
CID 138571263
US11459321, Example 33
CID 138571456
US11459321, Example 64
CID 138571515
US11459321, Example 40
CID 138571545

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 138571258) is 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is CS(=O)(=O)c1ccc(Cc2cnc(N3CCc4ccc(N5CCOC5=O)cc4C3)s2)cc1.
What is the InChIKey of 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is HMHNIVQCRWRGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-32(28,29)21-6-2-16(3-7-21)12-20-14-24-22(31-20)25-9-8-17-4-5-19(13-18(17)15-25)26-10-11-30-23(26)27/h2-7,13-14H,8-12,15H2,1H3.
What are the key properties of 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138571258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).