1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone

C25H18ClN5O3S — CID 92510802

IUPAC1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H18ClN5O3S/c1-17(32)24-28-30(21-8-5-9-22(16-21)31(33)34)25(35-24)15-14-23(18-10-12-19(26)13-11-18)27-29(25)20-6-3-2-4-7-20/h2-16H,1H3/t25-/m0/s1
InChIKeyHQGZUOMEQXGVEY-VWLOTQADSA-N
MW503.97 g/mol
LogP5.84
Rot. Bonds5

About 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone

1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone (PubChem CID 92510802) has the molecular formula C25H18ClN5O3S and a molecular weight of 503.97 g/mol. Its IUPAC name is 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
PubChem CID92510802
Molecular FormulaC25H18ClN5O3S
Molecular Weight503.97 g/mol
Exact Mass503.08
IUPAC Name1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C25H18ClN5O3S/c1-17(32)24-28-30(21-8-5-9-22(16-21)31(33)34)25(35-24)15-14-23(18-10-12-19(26)13-11-18)27-29(25)20-6-3-2-4-7-20/h2-16H,1H3/t25-/m0/s1
InChIKeyHQGZUOMEQXGVEY-VWLOTQADSA-N
XLogP5.84
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 55.84
H-Bond Donors ≤ 50
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'}

Analyze 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
methyl (5R)-8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98379064
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 4261672
methyl 8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962619
methyl (5R)-8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588416
1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40926934
2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 3290995
(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 42545250
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669960
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The IUPAC name of 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone (CID 92510802) is 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone is CC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(C=CC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The InChIKey is HQGZUOMEQXGVEY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H18ClN5O3S/c1-17(32)24-28-30(21-8-5-9-22(16-21)31(33)34)25(35-24)15-14-23(18-10-12-19(26)13-11-18)27-29(25)20-6-3-2-4-7-20/h2-16H,1H3/t25-/m0/s1.
What are the key properties of 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone has a molecular weight of 503.97 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone is sourced from PubChem (CID 92510802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).