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

C25H18Cl2N3O3PS — CID 2343962

IUPACN-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(NP(=O)(/C=C(\Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)c1
InChIInChI=1S/C25H18Cl2N3O3PS/c26-22(18-8-3-1-4-9-18)15-34(33,16-23(27)19-10-5-2-6-11-19)29-25-28-24(17-35-25)20-12-7-13-21(14-20)30(31)32/h1-17H,(H,28,29,33)/b22-15-,23-16-
InChIKeyASHJIQWIEXLXKS-OZKZUFLSSA-N
MW542.38 g/mol
LogP8.88
Rot. Bonds8

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

N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 2343962) has the molecular formula C25H18Cl2N3O3PS and a molecular weight of 542.38 g/mol. Its IUPAC name is N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID2343962
Molecular FormulaC25H18Cl2N3O3PS
Molecular Weight542.38 g/mol
Exact Mass541.02
IUPAC NameN-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(NP(=O)(/C=C(\Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)c1
InChIInChI=1S/C25H18Cl2N3O3PS/c26-22(18-8-3-1-4-9-18)15-34(33,16-23(27)19-10-5-2-6-11-19)29-25-28-24(17-35-25)20-12-7-13-21(14-20)30(31)32/h1-17H,(H,28,29,33)/b22-15-,23-16-
InChIKeyASHJIQWIEXLXKS-OZKZUFLSSA-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(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 5192014
N-[(2-chloro-2-phenylethenyl)-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 84583044
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 2343962) is N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(-c2csc(NP(=O)(/C=C(\Cl)c3ccccc3)/C=C(\Cl)c3ccccc3)n2)c1.
What is the InChIKey of N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is ASHJIQWIEXLXKS-OZKZUFLSSA-N. The full InChI is InChI=1S/C25H18Cl2N3O3PS/c26-22(18-8-3-1-4-9-18)15-34(33,16-23(27)19-10-5-2-6-11-19)29-25-28-24(17-35-25)20-12-7-13-21(14-20)30(31)32/h1-17H,(H,28,29,33)/b22-15-,23-16-.
What are the key properties of N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
N-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-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[(Z)-2-chloro-2-phenylethenyl]phosphoryl-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2343962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).