(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

C14H8ClN3O4S — CID 1370166

IUPAC(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIInChI=1S/C14H8ClN3O4S/c15-10-3-1-7(18(20)21)5-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+
InChIKeyIQXCKRKEZCTTQG-WUXMJOGZSA-N
MW349.76 g/mol
LogP3.44
Rot. Bonds3

About (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 1370166) has the molecular formula C14H8ClN3O4S and a molecular weight of 349.76 g/mol. Its IUPAC name is (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
PubChem CID1370166
Molecular FormulaC14H8ClN3O4S
Molecular Weight349.76 g/mol
Exact Mass348.99
IUPAC Name(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1
InChIInChI=1S/C14H8ClN3O4S/c15-10-3-1-7(18(20)21)5-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+
InChIKeyIQXCKRKEZCTTQG-WUXMJOGZSA-N
XLogP3.44
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.44
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one 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

2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3099988
(5Z)-2-amino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one;ethane
CID 144890918
2-amino-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2844140
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50871007
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
2-amino-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 2853806
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50871047
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137099983
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217529
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 1370166) is (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1.
What is the InChIKey of (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is IQXCKRKEZCTTQG-WUXMJOGZSA-N. The full InChI is InChI=1S/C14H8ClN3O4S/c15-10-3-1-7(18(20)21)5-9(10)11-4-2-8(22-11)6-12-13(19)17-14(16)23-12/h1-6H,(H2,16,17,19)/b12-6+.
What are the key properties of (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 349.76 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1370166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).