2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid

C16H18N2O5S — CID 24874578

IUPAC2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CC1SC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c19-14(20)10-13-15(21)17(16(24-13)8-2-1-3-9-16)11-4-6-12(7-5-11)18(22)23/h4-7,13H,1-3,8-10H2,(H,19,20)
InChIKeyNZRXTCVFDAOVDT-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.18
Rot. Bonds4

About 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid

2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 24874578) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid
PubChem CID24874578
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CC1SC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H18N2O5S/c19-14(20)10-13-15(21)17(16(24-13)8-2-1-3-9-16)11-4-6-12(7-5-11)18(22)23/h4-7,13H,1-3,8-10H2,(H,19,20)
InChIKeyNZRXTCVFDAOVDT-UHFFFAOYSA-N
XLogP3.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2E)-4-(4-fluorophenyl)-2-[(4-nitrophenyl)hydrazinylidene]-1-thia-4-azaspiro[4.5]decan-3-one
CID 73352395
2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 2888126
2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
7-(4-nitrophenyl)-3,5-diphenylspiro[7H-thiopyrano[2,3-d][1,3]thiazole-2,1'-cyclopentane]
CID 10390623
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one
CID 3727820
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
5-hydroxy-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid (CID 24874578) is 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid is O=C(O)CC1SC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is NZRXTCVFDAOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-14(20)10-13-15(21)17(16(24-13)8-2-1-3-9-16)11-4-6-12(7-5-11)18(22)23/h4-7,13H,1-3,8-10H2,(H,19,20).
What are the key properties of 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid?
2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 24874578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).