N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide

C18H12N4O5S — CID 90574228

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(OCc2ccccc2)no1
InChIInChI=1S/C18H12N4O5S/c23-17(14-9-16(21-27-14)26-10-11-4-2-1-3-5-11)20-18-19-13-7-6-12(22(24)25)8-15(13)28-18/h1-9H,10H2,(H,19,20,23)
InChIKeyDCTMJBWPEXHEKG-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.02
Rot. Bonds6

About N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide (PubChem CID 90574228) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
PubChem CID90574228
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(OCc2ccccc2)no1
InChIInChI=1S/C18H12N4O5S/c23-17(14-9-16(21-27-14)26-10-11-4-2-1-3-5-11)20-18-19-13-7-6-12(22(24)25)8-15(13)28-18/h1-9H,10H2,(H,19,20,23)
InChIKeyDCTMJBWPEXHEKG-UHFFFAOYSA-N
XLogP4.02
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42226983

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide (CID 90574228) is N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(OCc2ccccc2)no1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide?
The InChIKey is DCTMJBWPEXHEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c23-17(14-9-16(21-27-14)26-10-11-4-2-1-3-5-11)20-18-19-13-7-6-12(22(24)25)8-15(13)28-18/h1-9H,10H2,(H,19,20,23).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylmethoxy-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90574228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).