ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

C20H16BrN5O3S — CID 122192458

IUPACethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4ccc(Br)cn4)cc3)cn12
InChIInChI=1S/C20H16BrN5O3S/c1-2-29-18(27)16-11-30-20-24-15(10-26(16)20)12-3-6-14(7-4-12)23-19(28)25-17-8-5-13(21)9-22-17/h3-11H,2H2,1H3,(H2,22,23,25,28)
InChIKeyFNLUYPONYJEHFP-UHFFFAOYSA-N
MW486.35 g/mol
LogP5.04
Rot. Bonds5

About ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 122192458) has the molecular formula C20H16BrN5O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID122192458
Molecular FormulaC20H16BrN5O3S
Molecular Weight486.35 g/mol
Exact Mass485.02
IUPAC Nameethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4ccc(Br)cn4)cc3)cn12
InChIInChI=1S/C20H16BrN5O3S/c1-2-29-18(27)16-11-30-20-24-15(10-26(16)20)12-3-6-14(7-4-12)23-19(28)25-17-8-5-13(21)9-22-17/h3-11H,2H2,1H3,(H2,22,23,25,28)
InChIKeyFNLUYPONYJEHFP-UHFFFAOYSA-N
XLogP5.04
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (CID 122192458) is ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4ccc(Br)cn4)cc3)cn12.
What is the InChIKey of ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is FNLUYPONYJEHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3S/c1-2-29-18(27)16-11-30-20-24-15(10-26(16)20)12-3-6-14(7-4-12)23-19(28)25-17-8-5-13(21)9-22-17/h3-11H,2H2,1H3,(H2,22,23,25,28).
What are the key properties of ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 486.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-bromo-2-pyridinyl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 122192458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).