(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H35ClN2O4S3 — CID 154615009

IUPAC(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)N(CCOCCOCCCCCCCl)C3=O)cc1C2(C)C
InChIInChI=1S/C27H35ClN2O4S3/c1-27(2)19-15-18(35-23(19)24-20(27)17-22(37-24)29(3)4)16-21-25(31)30(26(32)36-21)10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3/b21-16-
InChIKeyFJLJKQKQQRCQCA-PGMHBOJBSA-N
MW583.24 g/mol
LogP7.05
Rot. Bonds14

About (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154615009) has the molecular formula C27H35ClN2O4S3 and a molecular weight of 583.24 g/mol. Its IUPAC name is (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154615009
Molecular FormulaC27H35ClN2O4S3
Molecular Weight583.24 g/mol
Exact Mass582.14
IUPAC Name(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)N(CCOCCOCCCCCCCl)C3=O)cc1C2(C)C
InChIInChI=1S/C27H35ClN2O4S3/c1-27(2)19-15-18(35-23(19)24-20(27)17-22(37-24)29(3)4)16-21-25(31)30(26(32)36-21)10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3/b21-16-
InChIKeyFJLJKQKQQRCQCA-PGMHBOJBSA-N
XLogP7.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.24
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154615009) is (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1cc2c(s1)-c1sc(/C=C3\SC(=O)N(CCOCCOCCCCCCCl)C3=O)cc1C2(C)C.
What is the InChIKey of (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FJLJKQKQQRCQCA-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H35ClN2O4S3/c1-27(2)19-15-18(35-23(19)24-20(27)17-22(37-24)29(3)4)16-21-25(31)30(26(32)36-21)10-12-34-14-13-33-11-8-6-5-7-9-28/h15-17H,5-14H2,1-4H3/b21-16-.
What are the key properties of (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 583.24 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-5-[[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154615009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).