2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole

C21H25ClN4O3S — CID 71481357

IUPAC2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)COC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21
InChIInChI=1S/C21H25ClN4O3S/c1-14(2)13-29-18-10-17(15-6-4-3-5-7-15)19(26(27)28)20-24(8-9-25(18)20)12-16-11-23-21(22)30-16/h3-7,11,14,17-18H,8-10,12-13H2,1-2H3
InChIKeySJHNUDJPQLEIDQ-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.55
Rot. Bonds7

About 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole (PubChem CID 71481357) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole
PubChem CID71481357
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)COC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21
InChIInChI=1S/C21H25ClN4O3S/c1-14(2)13-29-18-10-17(15-6-4-3-5-7-15)19(26(27)28)20-24(8-9-25(18)20)12-16-11-23-21(22)30-16/h3-7,11,14,17-18H,8-10,12-13H2,1-2H3
InChIKeySJHNUDJPQLEIDQ-UHFFFAOYSA-N
XLogP4.55
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.55
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 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole (CID 71481357) is 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole is CC(C)COC1CC(c2ccccc2)C([N+](=O)[O-])=C2N(Cc3cnc(Cl)s3)CCN21.
What is the InChIKey of 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole?
The InChIKey is SJHNUDJPQLEIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-14(2)13-29-18-10-17(15-6-4-3-5-7-15)19(26(27)28)20-24(8-9-25(18)20)12-16-11-23-21(22)30-16/h3-7,11,14,17-18H,8-10,12-13H2,1-2H3.
What are the key properties of 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole has a molecular weight of 448.98 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(2-methylpropoxy)-8-nitro-7-phenyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 71481357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).