4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide

C20H16N4O6S — CID 26996647

IUPAC4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C20H16N4O6S/c1-11-17(31-20(21-11)12-5-3-2-4-6-12)19(26)23-22-18(25)13-9-15-16(30-8-7-29-15)10-14(13)24(27)28/h2-6,9-10H,7-8H2,1H3,(H,22,25)(H,23,26)
InChIKeyKVFUDLIVTSZOSB-UHFFFAOYSA-N
MW440.44 g/mol
LogP2.87
Rot. Bonds4

About 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide

4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 26996647) has the molecular formula C20H16N4O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound Name4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID26996647
Molecular FormulaC20H16N4O6S
Molecular Weight440.44 g/mol
Exact Mass440.08
IUPAC Name4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C20H16N4O6S/c1-11-17(31-20(21-11)12-5-3-2-4-6-12)19(26)23-22-18(25)13-9-15-16(30-8-7-29-15)10-14(13)24(27)28/h2-6,9-10H,7-8H2,1H3,(H,22,25)(H,23,26)
InChIKeyKVFUDLIVTSZOSB-UHFFFAOYSA-N
XLogP2.87
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide (CID 26996647) is 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide is Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is KVFUDLIVTSZOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6S/c1-11-17(31-20(21-11)12-5-3-2-4-6-12)19(26)23-22-18(25)13-9-15-16(30-8-7-29-15)10-14(13)24(27)28/h2-6,9-10H,7-8H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide?
4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 440.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 26996647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).