[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium

C26H30ClN2O5S+ — CID 163964610

IUPAC[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])CO)c1ccc(C(OCC)C(=C)C2=CCC(c3cc(OC)c(Cl)c(OC)c3)O2)cc1
InChIInChI=1S/C26H29ClN2O5S/c1-5-33-25(16-6-8-17(9-7-16)26(29)35-23(28)14-30)15(2)19-10-11-20(34-19)18-12-21(31-3)24(27)22(13-18)32-4/h6-10,12-13,20,25,28-30H,2,5,11,14H2,1,3-4H3/p+1/b28-23?,29-26-
InChIKeySKOLLDNRBHKODI-PTTGPUGQSA-O
MW518.06 g/mol
LogP4.24
Rot. Bonds10

About [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium

[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium (PubChem CID 163964610) has the molecular formula C26H30ClN2O5S+ and a molecular weight of 518.06 g/mol. Its IUPAC name is [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium.

Molecular Properties

Compound Name[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium
PubChem CID163964610
Molecular FormulaC26H30ClN2O5S+
Molecular Weight518.06 g/mol
Exact Mass517.16
IUPAC Name[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])CO)c1ccc(C(OCC)C(=C)C2=CCC(c3cc(OC)c(Cl)c(OC)c3)O2)cc1
InChIInChI=1S/C26H29ClN2O5S/c1-5-33-25(16-6-8-17(9-7-16)26(29)35-23(28)14-30)15(2)19-10-11-20(34-19)18-12-21(31-3)24(27)22(13-18)32-4/h6-10,12-13,20,25,28-30H,2,5,11,14H2,1,3-4H3/p+1/b28-23?,29-26-
InChIKeySKOLLDNRBHKODI-PTTGPUGQSA-O
XLogP4.24
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium?
The IUPAC name of [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium (CID 163964610) is [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium.
What is the SMILES notation for [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium?
The canonical SMILES for [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium is [H]/N=C(\SC(=[NH2+])CO)c1ccc(C(OCC)C(=C)C2=CCC(c3cc(OC)c(Cl)c(OC)c3)O2)cc1.
What is the InChIKey of [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium?
The InChIKey is SKOLLDNRBHKODI-PTTGPUGQSA-O. The full InChI is InChI=1S/C26H29ClN2O5S/c1-5-33-25(16-6-8-17(9-7-16)26(29)35-23(28)14-30)15(2)19-10-11-20(34-19)18-12-21(31-3)24(27)22(13-18)32-4/h6-10,12-13,20,25,28-30H,2,5,11,14H2,1,3-4H3/p+1/b28-23?,29-26-.
What are the key properties of [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium?
[1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium has a molecular weight of 518.06 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[2-(4-chloro-3,5-dimethoxyphenyl)-2,3-dihydrofuran-5-yl]-1-ethoxyprop-2-enyl]benzenecarboximidoyl]sulfanyl-2-hydroxyethylidene]azanium is sourced from PubChem (CID 163964610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).