[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol

C25H21N5O2S2 — CID 118967157

IUPAC[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol
SMILESCOc1nn2cc(-c3c(CO)n(Cc4csc(-c5ccccc5)n4)c4ccc(C)cc34)nc2s1
InChIInChI=1S/C25H21N5O2S2/c1-15-8-9-20-18(10-15)22(19-12-30-24(27-19)34-25(28-30)32-2)21(13-31)29(20)11-17-14-33-23(26-17)16-6-4-3-5-7-16/h3-10,12,14,31H,11,13H2,1-2H3
InChIKeyGBSLSBOBDIQVSI-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.39
Rot. Bonds6

About [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol

[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol (PubChem CID 118967157) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol.

Molecular Properties

Compound Name[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol
PubChem CID118967157
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC Name[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol
SMILESCOc1nn2cc(-c3c(CO)n(Cc4csc(-c5ccccc5)n4)c4ccc(C)cc34)nc2s1
InChIInChI=1S/C25H21N5O2S2/c1-15-8-9-20-18(10-15)22(19-12-30-24(27-19)34-25(28-30)32-2)21(13-31)29(20)11-17-14-33-23(26-17)16-6-4-3-5-7-16/h3-10,12,14,31H,11,13H2,1-2H3
InChIKeyGBSLSBOBDIQVSI-UHFFFAOYSA-N
XLogP5.39
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol?
The IUPAC name of [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol (CID 118967157) is [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol.
What is the SMILES notation for [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol?
The canonical SMILES for [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol is COc1nn2cc(-c3c(CO)n(Cc4csc(-c5ccccc5)n4)c4ccc(C)cc34)nc2s1.
What is the InChIKey of [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol?
The InChIKey is GBSLSBOBDIQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-15-8-9-20-18(10-15)22(19-12-30-24(27-19)34-25(28-30)32-2)21(13-31)29(20)11-17-14-33-23(26-17)16-6-4-3-5-7-16/h3-10,12,14,31H,11,13H2,1-2H3.
What are the key properties of [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol?
[3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol has a molecular weight of 487.61 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]indol-2-yl]methanol is sourced from PubChem (CID 118967157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).