N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H17N3O5S — CID 24568677

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)n2)cc1C
InChIInChI=1S/C20H17N3O5S/c1-11-3-4-13(7-12(11)2)15-10-29-20(21-15)22-19(24)14-8-17-18(28-6-5-27-17)9-16(14)23(25)26/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,24)
InChIKeyTVSUSUUCLIJUDM-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.36
Rot. Bonds4

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 24568677) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID24568677
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)n2)cc1C
InChIInChI=1S/C20H17N3O5S/c1-11-3-4-13(7-12(11)2)15-10-29-20(21-15)22-19(24)14-8-17-18(28-6-5-27-17)9-16(14)23(25)26/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,24)
InChIKeyTVSUSUUCLIJUDM-UHFFFAOYSA-N
XLogP4.36
TPSA103.59 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 ≤ 54.36
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

4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 24568671
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxy-5-methylbenzamide
CID 34053840
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55468721
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2-N,6-N-bis[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 4653670
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 24568677) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is TVSUSUUCLIJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11-3-4-13(7-12(11)2)15-10-29-20(21-15)22-19(24)14-8-17-18(28-6-5-27-17)9-16(14)23(25)26/h3-4,7-10H,5-6H2,1-2H3,(H,21,22,24).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 24568677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).