sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate

C17H10ClFNNaO3S2 — CID 23712566

IUPACsodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate
SMILESO=S(=O)(/C=C/c1csc2ccccc12)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C17H11ClFNO3S2.Na/c18-15-9-12(19)5-6-14(15)17(21)20-25(22,23)8-7-11-10-24-16-4-2-1-3-13(11)16;/h1-10H,(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyLWTLKZMDDOLFEU-USRGLUTNSA-M
MW417.85 g/mol
LogP0.81
Rot. Bonds4

About sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate

sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate (PubChem CID 23712566) has the molecular formula C17H10ClFNNaO3S2 and a molecular weight of 417.85 g/mol. Its IUPAC name is sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate.

Molecular Properties

Compound Namesodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate
PubChem CID23712566
Molecular FormulaC17H10ClFNNaO3S2
Molecular Weight417.85 g/mol
Exact Mass416.97
IUPAC Namesodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate
SMILESO=S(=O)(/C=C/c1csc2ccccc12)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C17H11ClFNO3S2.Na/c18-15-9-12(19)5-6-14(15)17(21)20-25(22,23)8-7-11-10-24-16-4-2-1-3-13(11)16;/h1-10H,(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyLWTLKZMDDOLFEU-USRGLUTNSA-M
XLogP0.81
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate 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

sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate
CID 23712576
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
sodium (1Z)-N-[(E)-2-(2,4-difluorophenyl)ethenyl]sulfonyl-2,4-bis(trifluoromethyl)benzenecarboximidate
CID 23667770
1-(1-benzothiophen-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-one
CID 63738285
2-chloro-4-fluoro-N-[(E)-2-(2-methoxyphenyl)ethenyl]sulfonylbenzamide
CID 15603191
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
(2-chloro-4-fluorophenyl)-(4-chloronaphthalen-1-yl)methanone
CID 79591394
[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398126
2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
sodium (2-bromo-4-fluorobenzoyl)-[(E)-2-(2-chlorophenyl)ethenyl]sulfonylazanide
CID 23700195

Frequently Asked Questions

What is the IUPAC name of sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate?
The IUPAC name of sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate (CID 23712566) is sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate.
What is the SMILES notation for sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate?
The canonical SMILES for sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate is O=S(=O)(/C=C/c1csc2ccccc12)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+].
What is the InChIKey of sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate?
The InChIKey is LWTLKZMDDOLFEU-USRGLUTNSA-M. The full InChI is InChI=1S/C17H11ClFNO3S2.Na/c18-15-9-12(19)5-6-14(15)17(21)20-25(22,23)8-7-11-10-24-16-4-2-1-3-13(11)16;/h1-10H,(H,20,21);/q;+1/p-1/b8-7+;.
What are the key properties of sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate?
sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate has a molecular weight of 417.85 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1Z)-N-[(E)-2-(1-benzothiophen-3-yl)ethenyl]sulfonyl-2-chloro-4-fluorobenzenecarboximidate is sourced from PubChem (CID 23712566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).