2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide

C16H17N3O4S — CID 102553749

IUPAC2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
SMILESCc1nc2c(s1)C(N(C)C(=O)c1cccc([N+](=O)[O-])c1O)CCC2
InChIInChI=1S/C16H17N3O4S/c1-9-17-11-6-4-8-13(15(11)24-9)18(2)16(21)10-5-3-7-12(14(10)20)19(22)23/h3,5,7,13,20H,4,6,8H2,1-2H3
InChIKeyYQMSUOFZFSVCJD-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.21
Rot. Bonds3

About 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide

2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide (PubChem CID 102553749) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
PubChem CID102553749
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
SMILESCc1nc2c(s1)C(N(C)C(=O)c1cccc([N+](=O)[O-])c1O)CCC2
InChIInChI=1S/C16H17N3O4S/c1-9-17-11-6-4-8-13(15(11)24-9)18(2)16(21)10-5-3-7-12(14(10)20)19(22)23/h3,5,7,13,20H,4,6,8H2,1-2H3
InChIKeyYQMSUOFZFSVCJD-UHFFFAOYSA-N
XLogP3.21
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
N-[(1R,2R)-2-hydroxycyclohexyl]-N,2-dimethyl-3-nitrobenzamide
CID 19061815
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706441
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
2-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 103800333
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97048773
2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide
CID 99790654
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 136525086
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide (CID 102553749) is 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide is Cc1nc2c(s1)C(N(C)C(=O)c1cccc([N+](=O)[O-])c1O)CCC2.
What is the InChIKey of 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide?
The InChIKey is YQMSUOFZFSVCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-17-11-6-4-8-13(15(11)24-9)18(2)16(21)10-5-3-7-12(14(10)20)19(22)23/h3,5,7,13,20H,4,6,8H2,1-2H3.
What are the key properties of 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide?
2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide has a molecular weight of 347.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 102553749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).