2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide

C22H27N3O7S — CID 155771484

IUPAC2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NC(C=O)C(O)C(O)C(O)CO)s2)ccc1OCC(C)C
InChIInChI=1S/C22H27N3O7S/c1-11(2)10-32-17-6-5-13(7-14(17)23-4)22-24-12(3)20(33-22)21(31)25-15(8-26)18(29)19(30)16(28)9-27/h5-8,11,15-16,18-19,27-30H,9-10H2,1-3H3,(H,25,31)
InChIKeyWCBZUVOSZYFAJE-UHFFFAOYSA-N
MW477.54 g/mol
LogP1.08
Rot. Bonds11

About 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide

2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 155771484) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID155771484
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NC(C=O)C(O)C(O)C(O)CO)s2)ccc1OCC(C)C
InChIInChI=1S/C22H27N3O7S/c1-11(2)10-32-17-6-5-13(7-14(17)23-4)22-24-12(3)20(33-22)21(31)25-15(8-26)18(29)19(30)16(28)9-27/h5-8,11,15-16,18-19,27-30H,9-10H2,1-3H3,(H,25,31)
InChIKeyWCBZUVOSZYFAJE-UHFFFAOYSA-N
XLogP1.08
TPSA153.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
CID 162246746
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 168841394
sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 168841382
2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155771492
3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
CID 75534965
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
3-[butyl(methyl)amino]propyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[methyl(propyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 160728392
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
CID 147848797
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596

Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide (CID 155771484) is 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)NC(C=O)C(O)C(O)C(O)CO)s2)ccc1OCC(C)C.
What is the InChIKey of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is WCBZUVOSZYFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-11(2)10-32-17-6-5-13(7-14(17)23-4)22-24-12(3)20(33-22)21(31)25-15(8-26)18(29)19(30)16(28)9-27/h5-8,11,15-16,18-19,27-30H,9-10H2,1-3H3,(H,25,31).
What are the key properties of 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide?
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 1.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155771484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).