(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one

C20H19ClN2O4S — CID 5350313

IUPAC(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-2-25-17-11-13(12-18-19(24)23-20(22)28-18)7-8-16(17)27-10-9-26-15-6-4-3-5-14(15)21/h3-8,11-12H,2,9-10H2,1H3,(H2,22,23,24)/b18-12-
InChIKeyMQPRVUZSKQCXLE-PDGQHHTCSA-N
MW418.90 g/mol
LogP4.13
Rot. Bonds8

About (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 5350313) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
PubChem CID5350313
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2\SC(N)=NC2=O)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-2-25-17-11-13(12-18-19(24)23-20(22)28-18)7-8-16(17)27-10-9-26-15-6-4-3-5-14(15)21/h3-8,11-12H,2,9-10H2,1H3,(H2,22,23,24)/b18-12-
InChIKeyMQPRVUZSKQCXLE-PDGQHHTCSA-N
XLogP4.13
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895575
2-amino-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895645
ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278168
5-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907266
2-amino-5-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895675
(6E)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252420
2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 4215883
(5Z)-2-amino-5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 6057768
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 5350313) is (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one is CCOc1cc(/C=C2\SC(N)=NC2=O)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is MQPRVUZSKQCXLE-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-2-25-17-11-13(12-18-19(24)23-20(22)28-18)7-8-16(17)27-10-9-26-15-6-4-3-5-14(15)21/h3-8,11-12H,2,9-10H2,1H3,(H2,22,23,24)/b18-12-.
What are the key properties of (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 418.90 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5350313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).