ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

C15H14ClNO5S2 — CID 1310161

IUPACethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)SC1=NC(=Cc2cc(Cl)cc(OC)c2OC)C(=O)S1
InChIInChI=1S/C15H14ClNO5S2/c1-4-22-15(19)24-14-17-10(13(18)23-14)6-8-5-9(16)7-11(20-2)12(8)21-3/h5-7H,4H2,1-3H3
InChIKeyLGUNYQUYOMTNAJ-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.22
Rot. Bonds4

About ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate (PubChem CID 1310161) has the molecular formula C15H14ClNO5S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
PubChem CID1310161
Molecular FormulaC15H14ClNO5S2
Molecular Weight387.87 g/mol
Exact Mass387.00
IUPAC Nameethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)SC1=NC(=Cc2cc(Cl)cc(OC)c2OC)C(=O)S1
InChIInChI=1S/C15H14ClNO5S2/c1-4-22-15(19)24-14-17-10(13(18)23-14)6-8-5-9(16)7-11(20-2)12(8)21-3/h5-7H,4H2,1-3H3
InChIKeyLGUNYQUYOMTNAJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2234887
ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
CID 2191235
(4Z)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230574
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
CID 7257947
5-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895141
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934755
[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 ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The IUPAC name of ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate (CID 1310161) is ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate.
What is the SMILES notation for ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The canonical SMILES for ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate is CCOC(=O)SC1=NC(=Cc2cc(Cl)cc(OC)c2OC)C(=O)S1.
What is the InChIKey of ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
The InChIKey is LGUNYQUYOMTNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S2/c1-4-22-15(19)24-14-17-10(13(18)23-14)6-8-5-9(16)7-11(20-2)12(8)21-3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate?
ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate has a molecular weight of 387.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate is sourced from PubChem (CID 1310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).