1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

C27H25N5O3S — CID 3424734

IUPAC1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1
InChIInChI=1S/C27H25N5O3S/c1-18-13-14-19(2)22(17-18)23-15-16-27(30(28-23)21-9-5-4-6-10-21)31(29-26(36-27)20(3)33)24-11-7-8-12-25(24)32(34)35/h4-14,17H,15-16H2,1-3H3
InChIKeyHNBUVTZLCQQPBK-UHFFFAOYSA-N
MW499.60 g/mol
LogP6.03
Rot. Bonds5

About 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone

1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (PubChem CID 3424734) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
PubChem CID3424734
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1
InChIInChI=1S/C27H25N5O3S/c1-18-13-14-19(2)22(17-18)23-15-16-27(30(28-23)21-9-5-4-6-10-21)31(29-26(36-27)20(3)33)24-11-7-8-12-25(24)32(34)35/h4-14,17H,15-16H2,1-3H3
InChIKeyHNBUVTZLCQQPBK-UHFFFAOYSA-N
XLogP6.03
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The IUPAC name of 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone (CID 3424734) is 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone.
What is the SMILES notation for 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The canonical SMILES for 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2[N+](=O)[O-])C2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1.
What is the InChIKey of 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
The InChIKey is HNBUVTZLCQQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18-13-14-19(2)22(17-18)23-15-16-27(30(28-23)21-9-5-4-6-10-21)31(29-26(36-27)20(3)33)24-11-7-8-12-25(24)32(34)35/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone?
1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone has a molecular weight of 499.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dimethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone is sourced from PubChem (CID 3424734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).