2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

C19H29NO2S — CID 130327934

IUPAC2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCN1CCS/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C19H29NO2S/c1-4-5-6-7-10-20-11-12-23-18(20)9-8-15-16(21)13-19(2,3)14-17(15)22/h8-9H,4-7,10-14H2,1-3H3/b18-9-
InChIKeyBMPWNTLZTDTAMY-NVMNQCDNSA-N
MW335.51 g/mol
LogP4.34
Rot. Bonds6

About 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 130327934) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID130327934
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCN1CCS/C1=C\C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C19H29NO2S/c1-4-5-6-7-10-20-11-12-23-18(20)9-8-15-16(21)13-19(2,3)14-17(15)22/h8-9H,4-7,10-14H2,1-3H3/b18-9-
InChIKeyBMPWNTLZTDTAMY-NVMNQCDNSA-N
XLogP4.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 130327934) is 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCCCN1CCS/C1=C\C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is BMPWNTLZTDTAMY-NVMNQCDNSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-4-5-6-7-10-20-11-12-23-18(20)9-8-15-16(21)13-19(2,3)14-17(15)22/h8-9H,4-7,10-14H2,1-3H3/b18-9-.
What are the key properties of 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 335.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 130327934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).