(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide

C13H10ClFN2O3S2 — CID 44791596

IUPAC(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESC=CCn1c(Cl)c(C=O)s/c1=N/S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFN2O3S2/c1-2-7-17-12(14)11(8-18)21-13(17)16-22(19,20)10-5-3-9(15)4-6-10/h2-6,8H,1,7H2/b16-13+
InChIKeyNGLUBCPHELBAEP-DTQAZKPQSA-N
MW360.82 g/mol
LogP2.63
Rot. Bonds5

About (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide

(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide (PubChem CID 44791596) has the molecular formula C13H10ClFN2O3S2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
PubChem CID44791596
Molecular FormulaC13H10ClFN2O3S2
Molecular Weight360.82 g/mol
Exact Mass359.98
IUPAC Name(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESC=CCn1c(Cl)c(C=O)s/c1=N/S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFN2O3S2/c1-2-7-17-12(14)11(8-18)21-13(17)16-22(19,20)10-5-3-9(15)4-6-10/h2-6,8H,1,7H2/b16-13+
InChIKeyNGLUBCPHELBAEP-DTQAZKPQSA-N
XLogP2.63
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The IUPAC name of (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide (CID 44791596) is (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The canonical SMILES for (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide is C=CCn1c(Cl)c(C=O)s/c1=N/S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The InChIKey is NGLUBCPHELBAEP-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S2/c1-2-7-17-12(14)11(8-18)21-13(17)16-22(19,20)10-5-3-9(15)4-6-10/h2-6,8H,1,7H2/b16-13+.
What are the key properties of (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide?
(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide has a molecular weight of 360.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44791596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).