3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C20H17N3O5S — CID 55759384

IUPAC3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3oc4c(c3C)C(=O)CCC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-10-6-7-12(8-14(10)23(26)27)13-9-29-20(21-13)22-19(25)18-11(2)17-15(24)4-3-5-16(17)28-18/h6-9H,3-5H2,1-2H3,(H,21,22,25)
InChIKeyHIPDZCSYELUVJT-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.70
Rot. Bonds4

About 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 55759384) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID55759384
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3oc4c(c3C)C(=O)CCC4)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-10-6-7-12(8-14(10)23(26)27)13-9-29-20(21-13)22-19(25)18-11(2)17-15(24)4-3-5-16(17)28-18/h6-9H,3-5H2,1-2H3,(H,21,22,25)
InChIKeyHIPDZCSYELUVJT-UHFFFAOYSA-N
XLogP4.70
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
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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Related Compounds

3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 134041769
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 134041757
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173
(E)-3-(5-methylfuran-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 134041791

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 55759384) is 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(-c2csc(NC(=O)c3oc4c(c3C)C(=O)CCC4)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is HIPDZCSYELUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-10-6-7-12(8-14(10)23(26)27)13-9-29-20(21-13)22-19(25)18-11(2)17-15(24)4-3-5-16(17)28-18/h6-9H,3-5H2,1-2H3,(H,21,22,25).
What are the key properties of 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55759384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).