4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide

C17H15N5O6S — CID 11502581

IUPAC4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide
SMILESCN(C)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O6S/c1-20(2)16-12(21(25)26)5-9(6-13(16)22(27)28)17(24)18-10-3-4-14-11(7-10)19-15(8-23)29-14/h3-7,23H,8H2,1-2H3,(H,18,24)
InChIKeyUJYOBWWZHUWHHB-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.92
Rot. Bonds6

About 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide

4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide (PubChem CID 11502581) has the molecular formula C17H15N5O6S and a molecular weight of 417.40 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide
PubChem CID11502581
Molecular FormulaC17H15N5O6S
Molecular Weight417.40 g/mol
Exact Mass417.07
IUPAC Name4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide
SMILESCN(C)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O6S/c1-20(2)16-12(21(25)26)5-9(6-13(16)22(27)28)17(24)18-10-3-4-14-11(7-10)19-15(8-23)29-14/h3-7,23H,8H2,1-2H3,(H,18,24)
InChIKeyUJYOBWWZHUWHHB-UHFFFAOYSA-N
XLogP2.92
TPSA151.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide (CID 11502581) is 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide is CN(C)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide?
The InChIKey is UJYOBWWZHUWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S/c1-20(2)16-12(21(25)26)5-9(6-13(16)22(27)28)17(24)18-10-3-4-14-11(7-10)19-15(8-23)29-14/h3-7,23H,8H2,1-2H3,(H,18,24).
What are the key properties of 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide?
4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide has a molecular weight of 417.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 11502581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).