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

C20H19N3O4S — CID 8780893

IUPACN-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-13-11-14(8-9-17(13)23(25)26)19(24)22(12-15-5-4-10-27-15)20-21-16-6-2-3-7-18(16)28-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1
InChIKeyMTCKSXAIXOMYSX-OAHLLOKOSA-N
MW397.46 g/mol
LogP4.34
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 8780893) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID8780893
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4S/c1-13-11-14(8-9-17(13)23(25)26)19(24)22(12-15-5-4-10-27-15)20-21-16-6-2-3-7-18(16)28-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1
InChIKeyMTCKSXAIXOMYSX-OAHLLOKOSA-N
XLogP4.34
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
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

N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780902
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
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)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(oxolan-2-ylmethyl)pyridazine-3-carboxamide
CID 55371026
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)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
CID 42896285
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
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
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827943

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 8780893) is N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is MTCKSXAIXOMYSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-11-14(8-9-17(13)23(25)26)19(24)22(12-15-5-4-10-27-15)20-21-16-6-2-3-7-18(16)28-20/h2-3,6-9,11,15H,4-5,10,12H2,1H3/t15-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 397.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8780893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).