N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C25H18Cl2N3O3PS — CID 5192014

IUPACN-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(NP(=O)(C=C(Cl)c3ccccc3)C=C(Cl)c3ccccc3)n2)cc1
InChIInChI=1S/C25H18Cl2N3O3PS/c26-22(18-7-3-1-4-8-18)15-34(33,16-23(27)19-9-5-2-6-10-19)29-25-28-24(17-35-25)20-11-13-21(14-12-20)30(31)32/h1-17H,(H,28,29,33)
InChIKeyZYQGGQZCWKJUEZ-UHFFFAOYSA-N
MW542.38 g/mol
LogP8.88
Rot. Bonds8

About N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 5192014) has the molecular formula C25H18Cl2N3O3PS and a molecular weight of 542.38 g/mol. Its IUPAC name is N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID5192014
Molecular FormulaC25H18Cl2N3O3PS
Molecular Weight542.38 g/mol
Exact Mass541.02
IUPAC NameN-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2csc(NP(=O)(C=C(Cl)c3ccccc3)C=C(Cl)c3ccccc3)n2)cc1
InChIInChI=1S/C25H18Cl2N3O3PS/c26-22(18-7-3-1-4-8-18)15-34(33,16-23(27)19-9-5-2-6-10-19)29-25-28-24(17-35-25)20-11-13-21(14-12-20)30(31)32/h1-17H,(H,28,29,33)
InChIKeyZYQGGQZCWKJUEZ-UHFFFAOYSA-N
XLogP8.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 2343962
N-[(2-chloro-2-phenylethenyl)-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 84583044
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
2-(2-bromophenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 1193326
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
CID 155528570
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 2307309
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4175471
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084

Frequently Asked Questions

What is the IUPAC name of N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 5192014) is N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2csc(NP(=O)(C=C(Cl)c3ccccc3)C=C(Cl)c3ccccc3)n2)cc1.
What is the InChIKey of N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is ZYQGGQZCWKJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N3O3PS/c26-22(18-7-3-1-4-8-18)15-34(33,16-23(27)19-9-5-2-6-10-19)29-25-28-24(17-35-25)20-11-13-21(14-12-20)30(31)32/h1-17H,(H,28,29,33).
What are the key properties of N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 542.38 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 5192014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).