2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole

C15H17N4O5PS — CID 134259006

IUPAC2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nccs2)c1
InChIInChI=1S/C15H17N4O5PS/c1-11(24-25(22,17-5-6-17)18-7-8-18)12-2-3-13(19(20)21)14(10-12)23-15-16-4-9-26-15/h2-4,9-11H,5-8H2,1H3
InChIKeyMHRRIRBMEQGPOK-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.66
Rot. Bonds8

About 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole

2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole (PubChem CID 134259006) has the molecular formula C15H17N4O5PS and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
PubChem CID134259006
Molecular FormulaC15H17N4O5PS
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC Name2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nccs2)c1
InChIInChI=1S/C15H17N4O5PS/c1-11(24-25(22,17-5-6-17)18-7-8-18)12-2-3-13(19(20)21)14(10-12)23-15-16-4-9-26-15/h2-4,9-11H,5-8H2,1H3
InChIKeyMHRRIRBMEQGPOK-UHFFFAOYSA-N
XLogP3.66
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
CID 134258954
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzoxazole
CID 134258983
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzenesulfonamide
CID 134258958
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-piperidin-1-ylmethanone
CID 165016592
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
1-[aziridin-1-yl-[1-[3-(methylsulfonylmethyl)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 149314160
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
CID 135133610
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole?
The IUPAC name of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole (CID 134259006) is 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole.
What is the SMILES notation for 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole?
The canonical SMILES for 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nccs2)c1.
What is the InChIKey of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole?
The InChIKey is MHRRIRBMEQGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4O5PS/c1-11(24-25(22,17-5-6-17)18-7-8-18)12-2-3-13(19(20)21)14(10-12)23-15-16-4-9-26-15/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole?
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole has a molecular weight of 396.37 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-thiazole is sourced from PubChem (CID 134259006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).