2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

C19H19N3O4S — CID 82035727

IUPAC2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCCc1nc2sc(CC)c(-c3ccc4c(c3)N(C)C(=O)CO4)n2c1C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-4-11-17(18(24)25)22-16(14(5-2)27-19(22)20-11)10-6-7-13-12(8-10)21(3)15(23)9-26-13/h6-8H,4-5,9H2,1-3H3,(H,24,25)
InChIKeyXBSJTQVZZURHHU-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.24
Rot. Bonds4

About 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (PubChem CID 82035727) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
PubChem CID82035727
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
SMILESCCc1nc2sc(CC)c(-c3ccc4c(c3)N(C)C(=O)CO4)n2c1C(=O)O
InChIInChI=1S/C19H19N3O4S/c1-4-11-17(18(24)25)22-16(14(5-2)27-19(22)20-11)10-6-7-13-12(8-10)21(3)15(23)9-26-13/h6-8H,4-5,9H2,1-3H3,(H,24,25)
InChIKeyXBSJTQVZZURHHU-UHFFFAOYSA-N
XLogP3.24
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 82035729
2,6-diethyl-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 39200534
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035422
2-ethyl-3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39199004
2-ethyl-3-phenyl-6-propylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 39200447
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-4-methyl-1,4-benzoxazin-3-one
CID 82360077
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 16876643
2-ethyl-3-(4-fluorophenyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035323
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995344
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035694

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CID 82035727) is 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is CCc1nc2sc(CC)c(-c3ccc4c(c3)N(C)C(=O)CO4)n2c1C(=O)O.
What is the InChIKey of 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
The InChIKey is XBSJTQVZZURHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-4-11-17(18(24)25)22-16(14(5-2)27-19(22)20-11)10-6-7-13-12(8-10)21(3)15(23)9-26-13/h6-8H,4-5,9H2,1-3H3,(H,24,25).
What are the key properties of 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid?
2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 82035727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).