(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol

C20H26ClF2N5S2 — CID 155016896

IUPAC(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
SMILESCNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl
InChIInChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+
InChIKeyJMZWVZBPPRVPIB-UDWIEESQSA-N
MW474.05 g/mol
LogP4.95
Rot. Bonds11

About (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol

(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol (PubChem CID 155016896) has the molecular formula C20H26ClF2N5S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol.

Molecular Properties

Compound Name(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
PubChem CID155016896
Molecular FormulaC20H26ClF2N5S2
Molecular Weight474.05 g/mol
Exact Mass473.13
IUPAC Name(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
SMILESCNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl
InChIInChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+
InChIKeyJMZWVZBPPRVPIB-UDWIEESQSA-N
XLogP4.95
TPSA51.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The IUPAC name of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol (CID 155016896) is (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol.
What is the SMILES notation for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The canonical SMILES for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol is CNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl.
What is the InChIKey of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The InChIKey is JMZWVZBPPRVPIB-UDWIEESQSA-N. The full InChI is InChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+.
What are the key properties of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol has a molecular weight of 474.05 g/mol, XLogP of 4.95, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol is sourced from PubChem (CID 155016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).