2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole

C23H24N2O4S — CID 144794446

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)OCCCO4)n2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4S/c1-15-11-19(16(2)10-17(15)6-7-25(26)27)12-20-14-30-23(24-20)18-4-5-21-22(13-18)29-9-3-8-28-21/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3
InChIKeyCVZHJMKJFPTGAC-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.00
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole (PubChem CID 144794446) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
PubChem CID144794446
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
SMILESCc1cc(Cc2csc(-c3ccc4c(c3)OCCCO4)n2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4S/c1-15-11-19(16(2)10-17(15)6-7-25(26)27)12-20-14-30-23(24-20)18-4-5-21-22(13-18)29-9-3-8-28-21/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3
InChIKeyCVZHJMKJFPTGAC-UHFFFAOYSA-N
XLogP5.00
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole
CID 144795050
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
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2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
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CID 116889740
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
4-[4-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-2-yl]benzonitrile
CID 144794792

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole (CID 144794446) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole is Cc1cc(Cc2csc(-c3ccc4c(c3)OCCCO4)n2)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?
The InChIKey is CVZHJMKJFPTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15-11-19(16(2)10-17(15)6-7-25(26)27)12-20-14-30-23(24-20)18-4-5-21-22(13-18)29-9-3-8-28-21/h4-5,10-11,13-14H,3,6-9,12H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole has a molecular weight of 424.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 144794446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).