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

C19H19N4O5PS — CID 134258954

IUPAC2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N4O5PS/c1-13(28-29(26,21-8-9-21)22-10-11-22)14-6-7-16(23(24)25)17(12-14)27-19-20-15-4-2-3-5-18(15)30-19/h2-7,12-13H,8-11H2,1H3
InChIKeyBKHUNNFHUCRJIC-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.81
Rot. Bonds8

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

2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole (PubChem CID 134258954) has the molecular formula C19H19N4O5PS and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
PubChem CID134258954
Molecular FormulaC19H19N4O5PS
Molecular Weight446.43 g/mol
Exact Mass446.08
IUPAC Name2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole
SMILESCC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C19H19N4O5PS/c1-13(28-29(26,21-8-9-21)22-10-11-22)14-6-7-16(23(24)25)17(12-14)27-19-20-15-4-2-3-5-18(15)30-19/h2-7,12-13H,8-11H2,1H3
InChIKeyBKHUNNFHUCRJIC-UHFFFAOYSA-N
XLogP4.81
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.81
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-thiazole
CID 134259006
1-[aziridin-1-yl-[1-[3-(2,6-difluorophenoxy)-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134258999
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-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
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
3-[5-[(1S)-1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-N-methyl-N-(trideuteriomethyl)benzamide
CID 167561633
[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 164965197
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
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole (CID 134258954) is 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole?
The InChIKey is BKHUNNFHUCRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4O5PS/c1-13(28-29(26,21-8-9-21)22-10-11-22)14-6-7-16(23(24)25)17(12-14)27-19-20-15-4-2-3-5-18(15)30-19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole?
2-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-1,3-benzothiazole has a molecular weight of 446.43 g/mol, XLogP of 4.81, 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-benzothiazole is sourced from PubChem (CID 134258954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).