ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene

C22H30N2O2S — CID 170717195

IUPACethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene
SMILESC=C/C(=C\C)c1cn2c(n1)sc1cc(C(=O)O)ccc12.C=CC.CC.CC
InChIInChI=1S/C15H12N2O2S.C3H6.2C2H6/c1-3-9(4-2)11-8-17-12-6-5-10(14(18)19)7-13(12)20-15(17)16-11;1-3-2;2*1-2/h3-8H,1H2,2H3,(H,18,19);3H,1H2,2H3;2*1-2H3/b9-4+;;;
InChIKeyCONMOXGWFIVMEV-UNVQDCCZSA-N
MW386.56 g/mol
LogP7.08
Rot. Bonds3

About ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene

ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene (PubChem CID 170717195) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene
PubChem CID170717195
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Nameethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene
SMILESC=C/C(=C\C)c1cn2c(n1)sc1cc(C(=O)O)ccc12.C=CC.CC.CC
InChIInChI=1S/C15H12N2O2S.C3H6.2C2H6/c1-3-9(4-2)11-8-17-12-6-5-10(14(18)19)7-13(12)20-15(17)16-11;1-3-2;2*1-2/h3-8H,1H2,2H3,(H,18,19);3H,1H2,2H3;2*1-2H3/b9-4+;;;
InChIKeyCONMOXGWFIVMEV-UNVQDCCZSA-N
XLogP7.08
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene?
The IUPAC name of ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene (CID 170717195) is ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene.
What is the SMILES notation for ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene?
The canonical SMILES for ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene is C=C/C(=C\C)c1cn2c(n1)sc1cc(C(=O)O)ccc12.C=CC.CC.CC.
What is the InChIKey of ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene?
The InChIKey is CONMOXGWFIVMEV-UNVQDCCZSA-N. The full InChI is InChI=1S/C15H12N2O2S.C3H6.2C2H6/c1-3-9(4-2)11-8-17-12-6-5-10(14(18)19)7-13(12)20-15(17)16-11;1-3-2;2*1-2/h3-8H,1H2,2H3,(H,18,19);3H,1H2,2H3;2*1-2H3/b9-4+;;;.
What are the key properties of ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene?
ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene has a molecular weight of 386.56 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene is sourced from PubChem (CID 170717195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).