3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate

C15H9N2O4S- — CID 7453038

IUPAC3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
SMILESNC1=NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/p-1/b12-7+
InChIKeyVGCYMHSDDYOPIT-KPKJPENVSA-M
MW313.31 g/mol
LogP1.24
Rot. Bonds3

About 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate

3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 7453038) has the molecular formula C15H9N2O4S- and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID7453038
Molecular FormulaC15H9N2O4S-
Molecular Weight313.31 g/mol
Exact Mass313.03
IUPAC Name3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate
SMILESNC1=NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1
InChIInChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/p-1/b12-7+
InChIKeyVGCYMHSDDYOPIT-KPKJPENVSA-M
XLogP1.24
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2853806
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
(5Z)-2-amino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2278274
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-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 3146403
2-amino-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2844140
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
N-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 5287296
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
3-[5-[(E)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 7316181
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate (CID 7453038) is 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate is NC1=NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1.
What is the InChIKey of 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is VGCYMHSDDYOPIT-KPKJPENVSA-M. The full InChI is InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/p-1/b12-7+.
What are the key properties of 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate?
3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7453038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).