2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol

C20H25N3O4S2 — CID 156543399

IUPAC2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)CC1(C)COC1
InChIInChI=1S/C20H25N3O4S2/c1-12-16(23-18(21-12)28-17(22-23)19(2,3)24)13-6-7-14(26-5)15(8-13)29(25)11-20(4)9-27-10-20/h6-8,24H,9-11H2,1-5H3
InChIKeyQPEXBKKYKRNSSQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.15
Rot. Bonds6

About 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol

2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (PubChem CID 156543399) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
PubChem CID156543399
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)CC1(C)COC1
InChIInChI=1S/C20H25N3O4S2/c1-12-16(23-18(21-12)28-17(22-23)19(2,3)24)13-6-7-14(26-5)15(8-13)29(25)11-20(4)9-27-10-20/h6-8,24H,9-11H2,1-5H3
InChIKeyQPEXBKKYKRNSSQ-UHFFFAOYSA-N
XLogP3.15
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (CID 156543399) is 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)CC1(C)COC1.
What is the InChIKey of 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The InChIKey is QPEXBKKYKRNSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-12-16(23-18(21-12)28-17(22-23)19(2,3)24)13-6-7-14(26-5)15(8-13)29(25)11-20(4)9-27-10-20/h6-8,24H,9-11H2,1-5H3.
What are the key properties of 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol has a molecular weight of 435.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methoxy-3-[(3-methyloxetan-3-yl)methylsulfinyl]phenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 156543399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).