1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone

C22H19Cl2N2O2PS — CID 5243024

IUPAC1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NP(=O)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)nc1C
InChIInChI=1S/C22H19Cl2N2O2PS/c1-15-21(16(2)27)30-22(25-15)26-29(28,13-19(23)17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,25,26,28)
InChIKeyIMVYCNXZUAXDSQ-UHFFFAOYSA-N
MW477.35 g/mol
LogP7.82
Rot. Bonds7

About 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 5243024) has the molecular formula C22H19Cl2N2O2PS and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID5243024
Molecular FormulaC22H19Cl2N2O2PS
Molecular Weight477.35 g/mol
Exact Mass476.03
IUPAC Name1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NP(=O)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)nc1C
InChIInChI=1S/C22H19Cl2N2O2PS/c1-15-21(16(2)27)30-22(25-15)26-29(28,13-19(23)17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,25,26,28)
InChIKeyIMVYCNXZUAXDSQ-UHFFFAOYSA-N
XLogP7.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2-chloro-2-phenylethenyl)-[(E)-2-chloro-2-phenylethenyl]phosphoryl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 84583050
N-[[(Z)-2-chloro-2-phenylethenyl]-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-amine
CID 2307309
N-(5-benzoyl-4-methyl-1,3-thiazol-2-yl)benzamide
CID 7315330
N-[(2-chloro-2-phenylethenyl)-[(E)-2-chloro-2-phenylethenyl]phosphoryl]-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 84583044
cis-(1R,2S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 35760812
N-bis(2-chloro-2-phenylethenyl)phosphoryl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 5192014
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 19178556
1-[2-(4-hydroxyanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 169101363
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565329
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-propan-2-ylbenzamide
CID 1406508
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 5243024) is 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(NP(=O)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)nc1C.
What is the InChIKey of 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is IMVYCNXZUAXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N2O2PS/c1-15-21(16(2)27)30-22(25-15)26-29(28,13-19(23)17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h3-14H,1-2H3,(H,25,26,28).
What are the key properties of 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 477.35 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-chloro-2-phenylethenyl)phosphorylamino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 5243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).