N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine

C28H23N3O8P2S — CID 53230852

IUPACN-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine
SMILESO=[N+]([O-])c1ncc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1
InChIInChI=1S/C28H23N3O8P2S/c32-31(33)27-29-21-26(42-27)30-28(40(34,36-22-13-5-1-6-14-22)37-23-15-7-2-8-16-23)41(35,38-24-17-9-3-10-18-24)39-25-19-11-4-12-20-25/h1-21,28,30H
InChIKeyZCTIUWHYYNFRLF-UHFFFAOYSA-N
MW623.52 g/mol
LogP8.45
Rot. Bonds13

About N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine

N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine (PubChem CID 53230852) has the molecular formula C28H23N3O8P2S and a molecular weight of 623.52 g/mol. Its IUPAC name is N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine
PubChem CID53230852
Molecular FormulaC28H23N3O8P2S
Molecular Weight623.52 g/mol
Exact Mass623.07
IUPAC NameN-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine
SMILESO=[N+]([O-])c1ncc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1
InChIInChI=1S/C28H23N3O8P2S/c32-31(33)27-29-21-26(42-27)30-28(40(34,36-22-13-5-1-6-14-22)37-23-15-7-2-8-16-23)41(35,38-24-17-9-3-10-18-24)39-25-19-11-4-12-20-25/h1-21,28,30H
InChIKeyZCTIUWHYYNFRLF-UHFFFAOYSA-N
XLogP8.45
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
2-nitro-1,3-thiazol-5-amine
CID 15238445
bis[(2-nitro-1,3-thiazol-5-yl)methyl] phosphate
CID 118541597
nitro phenyl hydrogen phosphate;dihydrochloride
CID 67892340
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745
disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918

Frequently Asked Questions

What is the IUPAC name of N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine?
The IUPAC name of N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine (CID 53230852) is N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine.
What is the SMILES notation for N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine?
The canonical SMILES for N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine is O=[N+]([O-])c1ncc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1.
What is the InChIKey of N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine?
The InChIKey is ZCTIUWHYYNFRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O8P2S/c32-31(33)27-29-21-26(42-27)30-28(40(34,36-22-13-5-1-6-14-22)37-23-15-7-2-8-16-23)41(35,38-24-17-9-3-10-18-24)39-25-19-11-4-12-20-25/h1-21,28,30H.
What are the key properties of N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine?
N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine has a molecular weight of 623.52 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine is sourced from PubChem (CID 53230852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).