prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

C18H13ClN2O4S — CID 3146403

IUPACprop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3SC(N)=NC3=O)o2)ccc1Cl
InChIInChI=1S/C18H13ClN2O4S/c1-2-7-24-17(23)12-8-10(3-5-13(12)19)14-6-4-11(25-14)9-15-16(22)21-18(20)26-15/h2-6,8-9H,1,7H2,(H2,20,21,22)
InChIKeyFKXIZHQBLBZVCK-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.87
Rot. Bonds5

About prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 3146403) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID3146403
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Nameprop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
SMILESC=CCOC(=O)c1cc(-c2ccc(C=C3SC(N)=NC3=O)o2)ccc1Cl
InChIInChI=1S/C18H13ClN2O4S/c1-2-7-24-17(23)12-8-10(3-5-13(12)19)14-6-4-11(25-14)9-15-16(22)21-18(20)26-15/h2-6,8-9H,1,7H2,(H2,20,21,22)
InChIKeyFKXIZHQBLBZVCK-UHFFFAOYSA-N
XLogP3.87
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.87
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
2-amino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2853806
ethyl 4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353774
ethyl 4-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 1353772
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 53206460
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
CID 7453038
ethyl 2-chloro-5-[5-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126362706
prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 3116341

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (CID 3146403) is prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is C=CCOC(=O)c1cc(-c2ccc(C=C3SC(N)=NC3=O)o2)ccc1Cl.
What is the InChIKey of prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is FKXIZHQBLBZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-2-7-24-17(23)12-8-10(3-5-13(12)19)14-6-4-11(25-14)9-15-16(22)21-18(20)26-15/h2-6,8-9H,1,7H2,(H2,20,21,22).
What are the key properties of prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?
prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 388.83 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 3146403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).