N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C20H19N3O5S — CID 8780902

IUPACN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-27-17-9-8-13(11-16(17)23(25)26)19(24)22(12-14-5-4-10-28-14)20-21-15-6-2-3-7-18(15)29-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3/t14-/m0/s1
InChIKeyLOLCNGKFQLNJPO-AWEZNQCLSA-N
MW413.46 g/mol
LogP4.04
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 8780902) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID8780902
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O5S/c1-27-17-9-8-13(11-16(17)23(25)26)19(24)22(12-14-5-4-10-28-14)20-21-15-6-2-3-7-18(15)29-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3/t14-/m0/s1
InChIKeyLOLCNGKFQLNJPO-AWEZNQCLSA-N
XLogP4.04
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.04
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-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8780893
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(1,3-benzothiazol-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 55371026
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
N-(1,3-benzothiazol-2-yl)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 4787357
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
CID 42896285
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 8780902) is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is LOLCNGKFQLNJPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-17-9-8-13(11-16(17)23(25)26)19(24)22(12-14-5-4-10-28-14)20-21-15-6-2-3-7-18(15)29-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3/t14-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 413.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8780902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).