2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole

C10H7Cl2IN2S — CID 103213271

IUPAC2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2ccc(I)c(Cl)c2)s1
InChIInChI=1S/C10H7Cl2IN2S/c11-4-3-9-14-15-10(16-9)6-1-2-8(13)7(12)5-6/h1-2,5H,3-4H2
InChIKeyUXYJYPOGPWLWAI-UHFFFAOYSA-N
MW385.06 g/mol
LogP4.24
Rot. Bonds3

About 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole

2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole (PubChem CID 103213271) has the molecular formula C10H7Cl2IN2S and a molecular weight of 385.06 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
PubChem CID103213271
Molecular FormulaC10H7Cl2IN2S
Molecular Weight385.06 g/mol
Exact Mass383.88
IUPAC Name2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
SMILESClCCc1nnc(-c2ccc(I)c(Cl)c2)s1
InChIInChI=1S/C10H7Cl2IN2S/c11-4-3-9-14-15-10(16-9)6-1-2-8(13)7(12)5-6/h1-2,5H,3-4H2
InChIKeyUXYJYPOGPWLWAI-UHFFFAOYSA-N
XLogP4.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 103213370
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983
2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
CID 79206364
4-chloro-3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]phenol
CID 106503495
2-butyl-5-(3-chloro-4-methoxyphenyl)-1,3,4-thiadiazole
CID 58390890
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
2-(6-bromonaphthalen-2-yl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 115354603
2-propyl-5-[6-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037272
2-(2-chloroethyl)-5-(4-methylthiophen-2-yl)-1,3,4-thiadiazole
CID 130978362
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
2-propyl-5-[7-(5-propyl-1,3,4-thiadiazol-2-yl)naphthalen-2-yl]-1,3,4-thiadiazole
CID 58037401

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole (CID 103213271) is 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole is ClCCc1nnc(-c2ccc(I)c(Cl)c2)s1.
What is the InChIKey of 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole?
The InChIKey is UXYJYPOGPWLWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2IN2S/c11-4-3-9-14-15-10(16-9)6-1-2-8(13)7(12)5-6/h1-2,5H,3-4H2.
What are the key properties of 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole?
2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole has a molecular weight of 385.06 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 103213271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).