ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene

C23H31N3OS — CID 164571839

IUPACethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene
SMILESC=C/C=C(\C=C)c1cn2c(n1)sc1cc(C(N)=O)ccc12.C=CC.CC.CC
InChIInChI=1S/C16H13N3OS.C3H6.2C2H6/c1-3-5-10(4-2)12-9-19-13-7-6-11(15(17)20)8-14(13)21-16(19)18-12;1-3-2;2*1-2/h3-9H,1-2H2,(H2,17,20);3H,1H2,2H3;2*1-2H3/b10-5+;;;
InChIKeyYSRJNEAATZNBFD-RWWJYAHQSA-N
MW397.59 g/mol
LogP6.65
Rot. Bonds4

About ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene (PubChem CID 164571839) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene
PubChem CID164571839
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Nameethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene
SMILESC=C/C=C(\C=C)c1cn2c(n1)sc1cc(C(N)=O)ccc12.C=CC.CC.CC
InChIInChI=1S/C16H13N3OS.C3H6.2C2H6/c1-3-5-10(4-2)12-9-19-13-7-6-11(15(17)20)8-14(13)21-16(19)18-12;1-3-2;2*1-2/h3-9H,1-2H2,(H2,17,20);3H,1H2,2H3;2*1-2H3/b10-5+;;;
InChIKeyYSRJNEAATZNBFD-RWWJYAHQSA-N
XLogP6.65
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.65
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'}

Analyze ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2-[(3E)-penta-1,3-dien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid;prop-1-ene
CID 170717195
2-(hydroxymethyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039212
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 170717707
methyl 6-bromoimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 122367514
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
ethyl 6-methylsulfanylimidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 118971263
6,7-dimethylimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
CID 10243643
tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
methyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
CID 14067629
1-imidazo[2,1-b][1,3]benzothiazol-2-yl-2-iodopropan-1-one
CID 134578152
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene?
The IUPAC name of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene (CID 164571839) is ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene.
What is the SMILES notation for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene?
The canonical SMILES for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene is C=C/C=C(\C=C)c1cn2c(n1)sc1cc(C(N)=O)ccc12.C=CC.CC.CC.
What is the InChIKey of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene?
The InChIKey is YSRJNEAATZNBFD-RWWJYAHQSA-N. The full InChI is InChI=1S/C16H13N3OS.C3H6.2C2H6/c1-3-5-10(4-2)12-9-19-13-7-6-11(15(17)20)8-14(13)21-16(19)18-12;1-3-2;2*1-2/h3-9H,1-2H2,(H2,17,20);3H,1H2,2H3;2*1-2H3/b10-5+;;;.
What are the key properties of ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene?
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene has a molecular weight of 397.59 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;prop-1-ene is sourced from PubChem (CID 164571839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).