[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone

C26H30N2O2S — CID 141098987

IUPAC[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc2c(cc1-c1cc(C(=O)c3cncs3)ccc1N(C)C)C(C)(C)COC2(C)C
InChIInChI=1S/C26H30N2O2S/c1-16-10-21-20(25(2,3)14-30-26(21,4)5)12-18(16)19-11-17(8-9-22(19)28(6)7)24(29)23-13-27-15-31-23/h8-13,15H,14H2,1-7H3
InChIKeyRFHOVXGLGSEVEA-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.96
Rot. Bonds4

About [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone

[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone (PubChem CID 141098987) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone
PubChem CID141098987
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc2c(cc1-c1cc(C(=O)c3cncs3)ccc1N(C)C)C(C)(C)COC2(C)C
InChIInChI=1S/C26H30N2O2S/c1-16-10-21-20(25(2,3)14-30-26(21,4)5)12-18(16)19-11-17(8-9-22(19)28(6)7)24(29)23-13-27-15-31-23/h8-13,15H,14H2,1-7H3
InChIKeyRFHOVXGLGSEVEA-UHFFFAOYSA-N
XLogP5.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87929132
6-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]pyridine-3-carboxylic acid
CID 135251140
2-[(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)methyl]pyrimidine-5-carboxylic acid
CID 167564481
bis((4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone);methane
CID 160784226
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
4-(dimethylamino)-3-[3-(dimethylamino)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]benzaldehyde
CID 22041382
(4-ethoxycarbonylphenyl) 6-methoxy-1,1,4,4-tetramethyl-3H-isochromene-7-carboxylate
CID 10501826
6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid
CID 135254231
7-iodo-1,1,4,4-tetramethyl-3H-isochromene
CID 143640530
O-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl] N,N-dimethylcarbamothioate
CID 10409258
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
(4-methyl-3-nitrosophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 89283491

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone (CID 141098987) is [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone is Cc1cc2c(cc1-c1cc(C(=O)c3cncs3)ccc1N(C)C)C(C)(C)COC2(C)C.
What is the InChIKey of [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is RFHOVXGLGSEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-16-10-21-20(25(2,3)14-30-26(21,4)5)12-18(16)19-11-17(8-9-22(19)28(6)7)24(29)23-13-27-15-31-23/h8-13,15H,14H2,1-7H3.
What are the key properties of [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone?
[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 434.61 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 141098987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).