1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one

C22H27NO4S — CID 102500286

IUPAC1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one
SMILESC#Cc1ccc(C(=O)C2CN(C(=O)CCCCCCCCC=C)S2(=O)=O)cc1
InChIInChI=1S/C22H27NO4S/c1-3-5-6-7-8-9-10-11-12-21(24)23-17-20(28(23,26)27)22(25)19-15-13-18(4-2)14-16-19/h2-3,13-16,20H,1,5-12,17H2
InChIKeySSRWABDRDCBITA-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.70
Rot. Bonds11

About 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one

1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one (PubChem CID 102500286) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one.

Molecular Properties

Compound Name1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one
PubChem CID102500286
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one
SMILESC#Cc1ccc(C(=O)C2CN(C(=O)CCCCCCCCC=C)S2(=O)=O)cc1
InChIInChI=1S/C22H27NO4S/c1-3-5-6-7-8-9-10-11-12-21(24)23-17-20(28(23,26)27)22(25)19-15-13-18(4-2)14-16-19/h2-3,13-16,20H,1,5-12,17H2
InChIKeySSRWABDRDCBITA-UHFFFAOYSA-N
XLogP3.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one?
The IUPAC name of 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one (CID 102500286) is 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one.
What is the SMILES notation for 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one?
The canonical SMILES for 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one is C#Cc1ccc(C(=O)C2CN(C(=O)CCCCCCCCC=C)S2(=O)=O)cc1.
What is the InChIKey of 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one?
The InChIKey is SSRWABDRDCBITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-5-6-7-8-9-10-11-12-21(24)23-17-20(28(23,26)27)22(25)19-15-13-18(4-2)14-16-19/h2-3,13-16,20H,1,5-12,17H2.
What are the key properties of 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one?
1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one has a molecular weight of 401.53 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethynylbenzoyl)-1,1-dioxothiazetidin-2-yl]undec-10-en-1-one is sourced from PubChem (CID 102500286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).