3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

C21H16F3N3O5S2 — CID 70688836

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O5S2/c1-34(31,32)16-7-6-13(10-15(16)27(29)30)19-25-18(21(22,23)24)17(33-19)20(28)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11H2,1H3
InChIKeySWTPJUPXZUBXRV-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.34
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 70688836) has the molecular formula C21H16F3N3O5S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
PubChem CID70688836
Molecular FormulaC21H16F3N3O5S2
Molecular Weight511.50 g/mol
Exact Mass511.05
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O5S2/c1-34(31,32)16-7-6-13(10-15(16)27(29)30)19-25-18(21(22,23)24)17(33-19)20(28)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11H2,1H3
InChIKeySWTPJUPXZUBXRV-UHFFFAOYSA-N
XLogP4.34
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (CID 70688836) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is SWTPJUPXZUBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S2/c1-34(31,32)16-7-6-13(10-15(16)27(29)30)19-25-18(21(22,23)24)17(33-19)20(28)26-9-8-12-4-2-3-5-14(12)11-26/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 511.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 70688836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).