[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

C17H18ClNO4S2 — CID 2934755

IUPAC[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCCCSC1=NC(=Cc2cc(Cl)c(OC(C)=O)c(OCC)c2)C(=O)S1
InChIInChI=1S/C17H18ClNO4S2/c1-4-6-24-17-19-13(16(21)25-17)8-11-7-12(18)15(23-10(3)20)14(9-11)22-5-2/h7-9H,4-6H2,1-3H3
InChIKeyZMVGBSXQEHNULF-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.78
Rot. Bonds6

About [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 2934755) has the molecular formula C17H18ClNO4S2 and a molecular weight of 399.92 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
PubChem CID2934755
Molecular FormulaC17H18ClNO4S2
Molecular Weight399.92 g/mol
Exact Mass399.04
IUPAC Name[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCCCSC1=NC(=Cc2cc(Cl)c(OC(C)=O)c(OCC)c2)C(=O)S1
InChIInChI=1S/C17H18ClNO4S2/c1-4-6-24-17-19-13(16(21)25-17)8-11-7-12(18)15(23-10(3)20)14(9-11)22-5-2/h7-9H,4-6H2,1-3H3
InChIKeyZMVGBSXQEHNULF-UHFFFAOYSA-N
XLogP4.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2191171
[4-[(Z)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 98220158
[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 56692960
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 1049065
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (CID 2934755) is [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is CCCSC1=NC(=Cc2cc(Cl)c(OC(C)=O)c(OCC)c2)C(=O)S1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is ZMVGBSXQEHNULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S2/c1-4-6-24-17-19-13(16(21)25-17)8-11-7-12(18)15(23-10(3)20)14(9-11)22-5-2/h7-9H,4-6H2,1-3H3.
What are the key properties of [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 399.92 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2934755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).