2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H19N3O3S — CID 60596518

IUPAC2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C21H19N3O3S/c1-13-7-9-16(24(26)27)12-17(13)20(25)23-21-22-18-10-8-15(11-19(18)28-21)14-5-3-2-4-6-14/h2-7,9,12,15H,8,10-11H2,1H3,(H,22,23,25)
InChIKeyHOHZNVWVURUYSU-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.88
Rot. Bonds4

About 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 60596518) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID60596518
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C21H19N3O3S/c1-13-7-9-16(24(26)27)12-17(13)20(25)23-21-22-18-10-8-15(11-19(18)28-21)14-5-3-2-4-6-14/h2-7,9,12,15H,8,10-11H2,1H3,(H,22,23,25)
InChIKeyHOHZNVWVURUYSU-UHFFFAOYSA-N
XLogP4.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 100850122
2-acetamido-N-[(6R)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 95588654
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
3-methyl-5-(methylamino)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-thiazole-4-carboxamide
CID 56799690
3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 60596740
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 75510344
4-amino-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120561536
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
2-(cyclopropylmethoxy)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71884311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 60596518) is 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2c(s1)CC(c1ccccc1)CC2.
What is the InChIKey of 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HOHZNVWVURUYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-7-9-16(24(26)27)12-17(13)20(25)23-21-22-18-10-8-15(11-19(18)28-21)14-5-3-2-4-6-14/h2-7,9,12,15H,8,10-11H2,1H3,(H,22,23,25).
What are the key properties of 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 393.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 60596518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).