[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium

C31H31Cl2FN5O5S2+ — CID 123462287

IUPAC[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium
SMILESC=C(C)C(C)(F)c1cc(Cl)ccc1Cn1nc(Cl)c2cc(C=C3SC(=O)N(CC(=O)[N+](=C)CS(=O)(=O)N4CCCC4)C3=O)ccc21
InChIInChI=1S/C31H31Cl2FN5O5S2/c1-19(2)31(3,34)24-15-22(32)9-8-21(24)16-39-25-10-7-20(13-23(25)28(33)35-39)14-26-29(41)38(30(42)45-26)17-27(40)36(4)18-46(43,44)37-11-5-6-12-37/h7-10,13-15H,1,4-6,11-12,16-18H2,2-3H3/q+1
InChIKeyIAFRDXRVWKRPTF-UHFFFAOYSA-N
MW707.66 g/mol
LogP5.81
Rot. Bonds10

About [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium

[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium (PubChem CID 123462287) has the molecular formula C31H31Cl2FN5O5S2+ and a molecular weight of 707.66 g/mol. Its IUPAC name is [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium.

Molecular Properties

Compound Name[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium
PubChem CID123462287
Molecular FormulaC31H31Cl2FN5O5S2+
Molecular Weight707.66 g/mol
Exact Mass706.11
IUPAC Name[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium
SMILESC=C(C)C(C)(F)c1cc(Cl)ccc1Cn1nc(Cl)c2cc(C=C3SC(=O)N(CC(=O)[N+](=C)CS(=O)(=O)N4CCCC4)C3=O)ccc21
InChIInChI=1S/C31H31Cl2FN5O5S2/c1-19(2)31(3,34)24-15-22(32)9-8-21(24)16-39-25-10-7-20(13-23(25)28(33)35-39)14-26-29(41)38(30(42)45-26)17-27(40)36(4)18-46(43,44)37-11-5-6-12-37/h7-10,13-15H,1,4-6,11-12,16-18H2,2-3H3/q+1
InChIKeyIAFRDXRVWKRPTF-UHFFFAOYSA-N
XLogP5.81
TPSA112.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium?
The IUPAC name of [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium (CID 123462287) is [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium.
What is the SMILES notation for [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium?
The canonical SMILES for [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium is C=C(C)C(C)(F)c1cc(Cl)ccc1Cn1nc(Cl)c2cc(C=C3SC(=O)N(CC(=O)[N+](=C)CS(=O)(=O)N4CCCC4)C3=O)ccc21.
What is the InChIKey of [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium?
The InChIKey is IAFRDXRVWKRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN5O5S2/c1-19(2)31(3,34)24-15-22(32)9-8-21(24)16-39-25-10-7-20(13-23(25)28(33)35-39)14-26-29(41)38(30(42)45-26)17-27(40)36(4)18-46(43,44)37-11-5-6-12-37/h7-10,13-15H,1,4-6,11-12,16-18H2,2-3H3/q+1.
What are the key properties of [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium?
[2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium has a molecular weight of 707.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[3-chloro-1-[[4-chloro-2-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-methylidene-(pyrrolidin-1-ylsulfonylmethyl)azanium is sourced from PubChem (CID 123462287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).