5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide

C20H20IN3O5S — CID 147495811

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide
SMILESCc1ccsc1C(=O)Nc1c(C(=O)NCI)noc1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C20H20IN3O5S/c1-9(2)11-6-12(14(26)7-13(11)25)17-15(16(24-29-17)19(27)22-8-21)23-20(28)18-10(3)4-5-30-18/h4-7,9,25-26H,8H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyFGKRJQICTYCLJY-UHFFFAOYSA-N
MW541.37 g/mol
LogP4.62
Rot. Bonds6

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide (PubChem CID 147495811) has the molecular formula C20H20IN3O5S and a molecular weight of 541.37 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide
PubChem CID147495811
Molecular FormulaC20H20IN3O5S
Molecular Weight541.37 g/mol
Exact Mass541.02
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide
SMILESCc1ccsc1C(=O)Nc1c(C(=O)NCI)noc1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C20H20IN3O5S/c1-9(2)11-6-12(14(26)7-13(11)25)17-15(16(24-29-17)19(27)22-8-21)23-20(28)18-10(3)4-5-30-18/h4-7,9,25-26H,8H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyFGKRJQICTYCLJY-UHFFFAOYSA-N
XLogP4.62
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide (CID 147495811) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide is Cc1ccsc1C(=O)Nc1c(C(=O)NCI)noc1-c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide?
The InChIKey is FGKRJQICTYCLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O5S/c1-9(2)11-6-12(14(26)7-13(11)25)17-15(16(24-29-17)19(27)22-8-21)23-20(28)18-10(3)4-5-30-18/h4-7,9,25-26H,8H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide has a molecular weight of 541.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147495811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).