6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

C17H15BrN4O2S — CID 145270029

IUPAC6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESC=C(/C=C(\C=N\C)NC(=O)c1cn2c(n1)sc1cc(Br)ccc12)OC
InChIInChI=1S/C17H15BrN4O2S/c1-10(24-3)6-12(8-19-2)20-16(23)13-9-22-14-5-4-11(18)7-15(14)25-17(22)21-13/h4-9H,1H2,2-3H3,(H,20,23)/b12-6+,19-8+
InChIKeyYVMGNEDLILYADB-IDNJTFJESA-N
MW419.30 g/mol
LogP3.79
Rot. Bonds5

About 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (PubChem CID 145270029) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
PubChem CID145270029
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESC=C(/C=C(\C=N\C)NC(=O)c1cn2c(n1)sc1cc(Br)ccc12)OC
InChIInChI=1S/C17H15BrN4O2S/c1-10(24-3)6-12(8-19-2)20-16(23)13-9-22-14-5-4-11(18)7-15(14)25-17(22)21-13/h4-9H,1H2,2-3H3,(H,20,23)/b12-6+,19-8+
InChIKeyYVMGNEDLILYADB-IDNJTFJESA-N
XLogP3.79
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The IUPAC name of 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (CID 145270029) is 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is C=C(/C=C(\C=N\C)NC(=O)c1cn2c(n1)sc1cc(Br)ccc12)OC.
What is the InChIKey of 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The InChIKey is YVMGNEDLILYADB-IDNJTFJESA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-10(24-3)6-12(8-19-2)20-16(23)13-9-22-14-5-4-11(18)7-15(14)25-17(22)21-13/h4-9H,1H2,2-3H3,(H,20,23)/b12-6+,19-8+.
What are the key properties of 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide has a molecular weight of 419.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2E)-4-methoxy-1-methyliminopenta-2,4-dien-2-yl]imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 145270029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).