2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol

C19H24N4O2S3 — CID 156543428

IUPAC2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1SC1CN(SC)C1
InChIInChI=1S/C19H24N4O2S3/c1-11-16(23-18(20-11)28-17(21-23)19(2,3)24)12-6-7-14(25-4)15(8-12)27-13-9-22(10-13)26-5/h6-8,13,24H,9-10H2,1-5H3
InChIKeyZIQSSLWBPOKUJW-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.06
Rot. Bonds6

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

2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (PubChem CID 156543428) has the molecular formula C19H24N4O2S3 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
PubChem CID156543428
Molecular FormulaC19H24N4O2S3
Molecular Weight436.63 g/mol
Exact Mass436.11
IUPAC Name2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol
SMILESCOc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1SC1CN(SC)C1
InChIInChI=1S/C19H24N4O2S3/c1-11-16(23-18(20-11)28-17(21-23)19(2,3)24)12-6-7-14(25-4)15(8-12)27-13-9-22(10-13)26-5/h6-8,13,24H,9-10H2,1-5H3
InChIKeyZIQSSLWBPOKUJW-UHFFFAOYSA-N
XLogP4.06
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol (CID 156543428) is 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-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-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1SC1CN(SC)C1.
What is the InChIKey of 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
The InChIKey is ZIQSSLWBPOKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S3/c1-11-16(23-18(20-11)28-17(21-23)19(2,3)24)12-6-7-14(25-4)15(8-12)27-13-9-22(10-13)26-5/h6-8,13,24H,9-10H2,1-5H3.
What are the key properties of 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol?
2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol has a molecular weight of 436.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-methoxy-3-(1-methylsulfanylazetidin-3-yl)sulfanylphenyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 156543428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).