1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea

C27H24N8O2S2 — CID 3263858

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESO=C(NCc1cn2ccsc2n1)Nc1ccc(Cc2ccc(NC(=O)NCc3cn4ccsc4n3)cc2)cc1
InChIInChI=1S/C27H24N8O2S2/c36-24(28-14-22-16-34-9-11-38-26(34)32-22)30-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)31-25(37)29-15-23-17-35-10-12-39-27(35)33-23/h1-12,16-17H,13-15H2,(H2,28,30,36)(H2,29,31,37)
InChIKeyVWXLRPOYEAAWJX-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.34
Rot. Bonds8

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 3263858) has the molecular formula C27H24N8O2S2 and a molecular weight of 556.68 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID3263858
Molecular FormulaC27H24N8O2S2
Molecular Weight556.68 g/mol
Exact Mass556.15
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESO=C(NCc1cn2ccsc2n1)Nc1ccc(Cc2ccc(NC(=O)NCc3cn4ccsc4n3)cc2)cc1
InChIInChI=1S/C27H24N8O2S2/c36-24(28-14-22-16-34-9-11-38-26(34)32-22)30-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)31-25(37)29-15-23-17-35-10-12-39-27(35)33-23/h1-12,16-17H,13-15H2,(H2,28,30,36)(H2,29,31,37)
InChIKeyVWXLRPOYEAAWJX-UHFFFAOYSA-N
XLogP5.34
TPSA116.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 3263858) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea is O=C(NCc1cn2ccsc2n1)Nc1ccc(Cc2ccc(NC(=O)NCc3cn4ccsc4n3)cc2)cc1.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is VWXLRPOYEAAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2S2/c36-24(28-14-22-16-34-9-11-38-26(34)32-22)30-20-5-1-18(2-6-20)13-19-3-7-21(8-4-19)31-25(37)29-15-23-17-35-10-12-39-27(35)33-23/h1-12,16-17H,13-15H2,(H2,28,30,36)(H2,29,31,37).
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 556.68 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[4-[[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 3263858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).