ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone

C31H32N6O5S3 — CID 145146204

IUPACethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
SMILESCC.COc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC[C@H]4CO)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
InChIInChI=1S/C29H26N6O5S3.C2H6/c1-16-33-35-11-23(32-29(35)42-16)27-31-22-9-21(38-2)10-24(25(22)43-27)40-13-19-15-41-26(30-19)17-3-5-18(6-4-17)28(37)34-7-8-39-14-20(34)12-36;1-2/h3-6,9-11,15,20,36H,7-8,12-14H2,1-2H3;1-2H3/t20-;/m1./s1
InChIKeyPBFPXOPAEWQVFK-VEIFNGETSA-N
MW664.84 g/mol
LogP5.95
Rot. Bonds8

About ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone

ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone (PubChem CID 145146204) has the molecular formula C31H32N6O5S3 and a molecular weight of 664.84 g/mol. Its IUPAC name is ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Nameethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
PubChem CID145146204
Molecular FormulaC31H32N6O5S3
Molecular Weight664.84 g/mol
Exact Mass664.16
IUPAC Nameethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone
SMILESCC.COc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC[C@H]4CO)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1
InChIInChI=1S/C29H26N6O5S3.C2H6/c1-16-33-35-11-23(32-29(35)42-16)27-31-22-9-21(38-2)10-24(25(22)43-27)40-13-19-15-41-26(30-19)17-3-5-18(6-4-17)28(37)34-7-8-39-14-20(34)12-36;1-2/h3-6,9-11,15,20,36H,7-8,12-14H2,1-2H3;1-2H3/t20-;/m1./s1
InChIKeyPBFPXOPAEWQVFK-VEIFNGETSA-N
XLogP5.95
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The IUPAC name of ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone (CID 145146204) is ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone.
What is the SMILES notation for ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The canonical SMILES for ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone is CC.COc1cc(OCc2csc(-c3ccc(C(=O)N4CCOC[C@H]4CO)cc3)n2)c2sc(-c3cn4nc(C)sc4n3)nc2c1.
What is the InChIKey of ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
The InChIKey is PBFPXOPAEWQVFK-VEIFNGETSA-N. The full InChI is InChI=1S/C29H26N6O5S3.C2H6/c1-16-33-35-11-23(32-29(35)42-16)27-31-22-9-21(38-2)10-24(25(22)43-27)40-13-19-15-41-26(30-19)17-3-5-18(6-4-17)28(37)34-7-8-39-14-20(34)12-36;1-2/h3-6,9-11,15,20,36H,7-8,12-14H2,1-2H3;1-2H3/t20-;/m1./s1.
What are the key properties of ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone?
ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone has a molecular weight of 664.84 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3R)-3-(hydroxymethyl)morpholin-4-yl]-[4-[4-[[5-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 145146204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).