(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine

C12H16ClN2O3PS — CID 14867422

IUPAC(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine
SMILESCCOP(=O)(/N=C1\SCN1c1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H16ClN2O3PS/c1-3-17-19(16,18-4-2)14-12-15(9-20-12)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-12-
InChIKeyZAYJODKORDEDTR-OWBHPGMISA-N
MW334.77 g/mol
LogP4.39
Rot. Bonds6

About (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine

(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine (PubChem CID 14867422) has the molecular formula C12H16ClN2O3PS and a molecular weight of 334.77 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine
PubChem CID14867422
Molecular FormulaC12H16ClN2O3PS
Molecular Weight334.77 g/mol
Exact Mass334.03
IUPAC Name(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine
SMILESCCOP(=O)(/N=C1\SCN1c1ccc(Cl)cc1)OCC
InChIInChI=1S/C12H16ClN2O3PS/c1-3-17-19(16,18-4-2)14-12-15(9-20-12)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-12-
InChIKeyZAYJODKORDEDTR-OWBHPGMISA-N
XLogP4.39
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphonothioic acid, methyl-, S-(2-((4-chlorophenyl)methylamino)ethyl) O-ethyl ester
CID 218935
(4-Chlorophenyl)-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-dimethylazanium
CID 38837
N'-(4-chlorophenyl)-N-[ethoxy(propan-2-ylsulfanyl)phosphoryl]-N-methylmethanimidamide
CID 21318989
4-chloro-N-diethoxyphosphoryl-N-methylaniline
CID 142721975
ethyl (NZ)-N-[3-(4-chlorophenyl)-1,3-thiazetidin-2-ylidene]carbamate
CID 14867420
(Z)-N-[3-(4-chlorophenyl)-[1,3]thiazetidin-2-ylidene]-acetamide
CID 14867426
ethyl (NE)-N-[3-(4-chlorophenyl)-1,3-thiazetidin-2-ylidene]carbamate
CID 177537334
(E)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine
CID 177613544

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine?
The IUPAC name of (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine (CID 14867422) is (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine is CCOP(=O)(/N=C1\SCN1c1ccc(Cl)cc1)OCC.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine?
The InChIKey is ZAYJODKORDEDTR-OWBHPGMISA-N. The full InChI is InChI=1S/C12H16ClN2O3PS/c1-3-17-19(16,18-4-2)14-12-15(9-20-12)11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3/b14-12-.
What are the key properties of (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine?
(Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine has a molecular weight of 334.77 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-N-diethoxyphosphoryl-1,3-thiazetidin-2-imine is sourced from PubChem (CID 14867422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).