(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one

C17H11N3O4S — CID 7746268

IUPAC(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one
SMILESO=C1O[C@@](Nc2ncc([N+](=O)[O-])s2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H11N3O4S/c21-15-12-8-4-5-9-13(12)17(24-15,11-6-2-1-3-7-11)19-16-18-10-14(25-16)20(22)23/h1-10H,(H,18,19)/t17-/m0/s1
InChIKeyNFKYMAOYTZQFGQ-KRWDZBQOSA-N
MW353.36 g/mol
LogP3.53
Rot. Bonds4

About (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one

(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one (PubChem CID 7746268) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one
PubChem CID7746268
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one
SMILESO=C1O[C@@](Nc2ncc([N+](=O)[O-])s2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H11N3O4S/c21-15-12-8-4-5-9-13(12)17(24-15,11-6-2-1-3-7-11)19-16-18-10-14(25-16)20(22)23/h1-10H,(H,18,19)/t17-/m0/s1
InChIKeyNFKYMAOYTZQFGQ-KRWDZBQOSA-N
XLogP3.53
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

(3R)-3-(4-hydroxyanilino)-3-phenyl-2-benzofuran-1-one
CID 779674
N-(5-nitro-1,3-thiazol-2-yl)-2,2-diphenylacetamide
CID 4598640
2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-phenylethanol
CID 102770772
2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 5015792
5-nitro-N-pyrrol-1-yl-1,3-thiazol-2-amine
CID 102770909
1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
CID 165060570
N-[2-(2-methoxyphenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095277
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
3,3-dinitro-2-benzofuran-1-one
CID 174737679
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 126601215

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one (CID 7746268) is (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one is O=C1O[C@@](Nc2ncc([N+](=O)[O-])s2)(c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one?
The InChIKey is NFKYMAOYTZQFGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H11N3O4S/c21-15-12-8-4-5-9-13(12)17(24-15,11-6-2-1-3-7-11)19-16-18-10-14(25-16)20(22)23/h1-10H,(H,18,19)/t17-/m0/s1.
What are the key properties of (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one?
(3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one has a molecular weight of 353.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 7746268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).