(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

C16H13N3O4S — CID 138376614

IUPAC(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)S1
InChIInChI=1S/C16H13N3O4S/c1-8-6-12(19(21)22)9(2)5-11(8)13-4-3-10(23-13)7-14-15(20)18-16(17)24-14/h3-7H,1-2H3,(H2,17,18,20)/b14-7-
InChIKeySMPHIEKRJZXNHH-AUWJEWJLSA-N
MW343.36 g/mol
LogP3.61
Rot. Bonds3

About (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 138376614) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID138376614
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)S1
InChIInChI=1S/C16H13N3O4S/c1-8-6-12(19(21)22)9(2)5-11(8)13-4-3-10(23-13)7-14-15(20)18-16(17)24-14/h3-7H,1-2H3,(H2,17,18,20)/b14-7-
InChIKeySMPHIEKRJZXNHH-AUWJEWJLSA-N
XLogP3.61
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137089123
2-imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 155899188
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128372
5-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135534224
2-imino-5-[[5-(3-methoxyphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 173014269
4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-methylbenzenesulfonamide
CID 137349058
(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154778143
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
2-(3,5-dimethylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135452175
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154791245
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135699268
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 138376614) is (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)S1.
What is the InChIKey of (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is SMPHIEKRJZXNHH-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-8-6-12(19(21)22)9(2)5-11(8)13-4-3-10(23-13)7-14-15(20)18-16(17)24-14/h3-7H,1-2H3,(H2,17,18,20)/b14-7-.
What are the key properties of (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 343.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 138376614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).