[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate

C19H13ClN4OS2 — CID 118710870

IUPAC[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2SC#N)cc1
InChIInChI=1S/C19H13ClN4OS2/c1-25-15-8-4-13(5-9-15)17-18(26-11-21)24-19(22-17)27-16(23-24)10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3
InChIKeyNMTMRCQHETXBTP-UHFFFAOYSA-N
MW412.93 g/mol
LogP5.28
Rot. Bonds5

About [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate

[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (PubChem CID 118710870) has the molecular formula C19H13ClN4OS2 and a molecular weight of 412.93 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
PubChem CID118710870
Molecular FormulaC19H13ClN4OS2
Molecular Weight412.93 g/mol
Exact Mass412.02
IUPAC Name[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate
SMILESCOc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2SC#N)cc1
InChIInChI=1S/C19H13ClN4OS2/c1-25-15-8-4-13(5-9-15)17-18(26-11-21)24-19(22-17)27-16(23-24)10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3
InChIKeyNMTMRCQHETXBTP-UHFFFAOYSA-N
XLogP5.28
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate (CID 118710870) is [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is COc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2SC#N)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
The InChIKey is NMTMRCQHETXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4OS2/c1-25-15-8-4-13(5-9-15)17-18(26-11-21)24-19(22-17)27-16(23-24)10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate?
[2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate has a molecular weight of 412.93 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] thiocyanate is sourced from PubChem (CID 118710870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).