N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H13N3O5S — CID 3487574

IUPACN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O5S/c1-19-12-4-3-11(20(22)23)9-15(12)26-17(19)18-16(21)10-2-5-13-14(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3/b18-17-
InChIKeyJEKJNOBVMVZDSR-ZCXUNETKSA-N
MW371.37 g/mol
LogP2.66
Rot. Bonds2

About N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3487574) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3487574
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O5S/c1-19-12-4-3-11(20(22)23)9-15(12)26-17(19)18-16(21)10-2-5-13-14(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3/b18-17-
InChIKeyJEKJNOBVMVZDSR-ZCXUNETKSA-N
XLogP2.66
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7153916
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitro-4-piperidin-1-ylbenzamide
CID 43978974
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
ethyl 2-(1,3-benzodioxole-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40959673
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5235659

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3487574) is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JEKJNOBVMVZDSR-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-19-12-4-3-11(20(22)23)9-15(12)26-17(19)18-16(21)10-2-5-13-14(8-10)25-7-6-24-13/h2-5,8-9H,6-7H2,1H3/b18-17-.
What are the key properties of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3487574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).