3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H8ClN3O4S2 — CID 126341056

IUPAC3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C14H8ClN3O4S2/c15-11-3-1-8(18(20)21)5-10(11)12-4-2-9(22-12)6-16-17-13(19)7-24-14(17)23/h1-6H,7H2/b16-6+
InChIKeyWZKQCHGYWLQMQX-OMCISZLKSA-N
MW381.82 g/mol
LogP3.70
Rot. Bonds4

About 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126341056) has the molecular formula C14H8ClN3O4S2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126341056
Molecular FormulaC14H8ClN3O4S2
Molecular Weight381.82 g/mol
Exact Mass380.96
IUPAC Name3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C14H8ClN3O4S2/c15-11-3-1-8(18(20)21)5-10(11)12-4-2-9(22-12)6-16-17-13(19)7-24-14(17)23/h1-6H,7H2/b16-6+
InChIKeyWZKQCHGYWLQMQX-OMCISZLKSA-N
XLogP3.70
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124837112
(1S,2R,6S,7S,8R,10S)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124751785
(15R,19R)-17-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126093893
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3099988
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775
(5E)-2-amino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1370166
(1S,2R,6R,7S,8S,10R)-4-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124832094
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650647

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126341056) is 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WZKQCHGYWLQMQX-OMCISZLKSA-N. The full InChI is InChI=1S/C14H8ClN3O4S2/c15-11-3-1-8(18(20)21)5-10(11)12-4-2-9(22-12)6-16-17-13(19)7-24-14(17)23/h1-6H,7H2/b16-6+.
What are the key properties of 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126341056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).