N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide

C23H18N4O4S — CID 1135920

IUPACN-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C23H18N4O4S/c28-21(26-23-25-18-12-11-17(27(30)31)13-20(18)32-23)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,29)(H,25,26,28)/t19-/m1/s1
InChIKeySTLROCJHRRQOKA-LJQANCHMSA-N
MW446.49 g/mol
LogP4.70
Rot. Bonds7

About N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide

N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 1135920) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID1135920
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C23H18N4O4S/c28-21(26-23-25-18-12-11-17(27(30)31)13-20(18)32-23)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,29)(H,25,26,28)/t19-/m1/s1
InChIKeySTLROCJHRRQOKA-LJQANCHMSA-N
XLogP4.70
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
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-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide (CID 1135920) is N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide is O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is STLROCJHRRQOKA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-21(26-23-25-18-12-11-17(27(30)31)13-20(18)32-23)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,29)(H,25,26,28)/t19-/m1/s1.
What are the key properties of N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide?
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 446.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 1135920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).