ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate

C15H19ClN2O3S — CID 11210070

IUPACethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
SMILESCCOC(=O)/N=C1\SCC(CCl)N1Cc1ccc(OC)cc1
InChIInChI=1S/C15H19ClN2O3S/c1-3-21-15(19)17-14-18(12(8-16)10-22-14)9-11-4-6-13(20-2)7-5-11/h4-7,12H,3,8-10H2,1-2H3/b17-14-
InChIKeyPTEDXYWQTLZJLM-VKAVYKQESA-N
MW342.85 g/mol
LogP3.36
Rot. Bonds5

About ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate

ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 11210070) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
PubChem CID11210070
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Nameethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
SMILESCCOC(=O)/N=C1\SCC(CCl)N1Cc1ccc(OC)cc1
InChIInChI=1S/C15H19ClN2O3S/c1-3-21-15(19)17-14-18(12(8-16)10-22-14)9-11-4-6-13(20-2)7-5-11/h4-7,12H,3,8-10H2,1-2H3/b17-14-
InChIKeyPTEDXYWQTLZJLM-VKAVYKQESA-N
XLogP3.36
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
CID 56954559
ethyl 2-[1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-yl]acetate
CID 58376551
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 134841852
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
ethyl (NZ)-N-[3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]carbamate
CID 156824356
[4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-[4-(methoxymethyl)phenyl]methanone
CID 18284741
ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 155678798
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate (CID 11210070) is ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate is CCOC(=O)/N=C1\SCC(CCl)N1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
The InChIKey is PTEDXYWQTLZJLM-VKAVYKQESA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-3-21-15(19)17-14-18(12(8-16)10-22-14)9-11-4-6-13(20-2)7-5-11/h4-7,12H,3,8-10H2,1-2H3/b17-14-.
What are the key properties of ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate?
ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 342.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[4-(chloromethyl)-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 11210070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).