2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one

C28H22N2O5S2 — CID 159958365

IUPAC2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one
SMILESO=C(O)Cc1cc(Sc2ccccc2)ccc1[N+](=O)[O-].O=C1Cc2cc(Sc3ccccc3)ccc2N1
InChIInChI=1S/C14H11NO4S.C14H11NOS/c16-14(17)9-10-8-12(6-7-13(10)15(18)19)20-11-4-2-1-3-5-11;16-14-9-10-8-12(6-7-13(10)15-14)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17);1-8H,9H2,(H,15,16)
InChIKeyOCZSHGRQGKCTGX-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.71
Rot. Bonds7

About 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one

2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one (PubChem CID 159958365) has the molecular formula C28H22N2O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one
PubChem CID159958365
Molecular FormulaC28H22N2O5S2
Molecular Weight530.63 g/mol
Exact Mass530.10
IUPAC Name2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one
SMILESO=C(O)Cc1cc(Sc2ccccc2)ccc1[N+](=O)[O-].O=C1Cc2cc(Sc3ccccc3)ccc2N1
InChIInChI=1S/C14H11NO4S.C14H11NOS/c16-14(17)9-10-8-12(6-7-13(10)15(18)19)20-11-4-2-1-3-5-11;16-14-9-10-8-12(6-7-13(10)15-14)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17);1-8H,9H2,(H,15,16)
InChIKeyOCZSHGRQGKCTGX-UHFFFAOYSA-N
XLogP6.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.71
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

6-phenylsulfanyl-1,3-dihydroindol-2-one
CID 21481215
2-(2-nitro-5-phenylsulfanylphenyl)acetonitrile
CID 11011052
6-(2-hydroxyphenyl)sulfanyl-5-nitro-1,3-dihydroindol-2-one
CID 62026119
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
5-phenylsulfanyl-1,3-dihydropyrrolo[2,3-c]pyridin-2-one
CID 18973044
5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
2-(2-oxo-1,3-dihydroindol-6-yl)acetic acid
CID 2750259
2-(2-oxo-1,3-dihydroindol-5-yl)-N-(1-phenylethyl)acetamide
CID 110768091
2-[5-(2-oxo-1,3-dihydroindol-5-yl)-1,2-oxazol-3-yl]acetic acid
CID 82483292
acetic acid;1,3-dihydroindol-2-one
CID 158067424
3-nitro-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
CID 40805087
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one?
The IUPAC name of 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one (CID 159958365) is 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one?
The canonical SMILES for 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one is O=C(O)Cc1cc(Sc2ccccc2)ccc1[N+](=O)[O-].O=C1Cc2cc(Sc3ccccc3)ccc2N1.
What is the InChIKey of 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one?
The InChIKey is OCZSHGRQGKCTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S.C14H11NOS/c16-14(17)9-10-8-12(6-7-13(10)15(18)19)20-11-4-2-1-3-5-11;16-14-9-10-8-12(6-7-13(10)15-14)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17);1-8H,9H2,(H,15,16).
What are the key properties of 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one?
2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one has a molecular weight of 530.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-5-phenylsulfanylphenyl)acetic acid;5-phenylsulfanyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 159958365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).