2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole

C13H7Cl3N2S2 — CID 107966902

IUPAC2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole
SMILESClc1cc(-c2nnc(C(Cl)c3ccccc3)s2)c(Cl)s1
InChIInChI=1S/C13H7Cl3N2S2/c14-9-6-8(11(16)19-9)12-17-18-13(20-12)10(15)7-4-2-1-3-5-7/h1-6,10H
InChIKeyFXMRUEFFUNJZEC-UHFFFAOYSA-N
MW361.71 g/mol
LogP5.90
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole

2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole (PubChem CID 107966902) has the molecular formula C13H7Cl3N2S2 and a molecular weight of 361.71 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole
PubChem CID107966902
Molecular FormulaC13H7Cl3N2S2
Molecular Weight361.71 g/mol
Exact Mass359.91
IUPAC Name2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole
SMILESClc1cc(-c2nnc(C(Cl)c3ccccc3)s2)c(Cl)s1
InChIInChI=1S/C13H7Cl3N2S2/c14-9-6-8(11(16)19-9)12-17-18-13(20-12)10(15)7-4-2-1-3-5-7/h1-6,10H
InChIKeyFXMRUEFFUNJZEC-UHFFFAOYSA-N
XLogP5.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107101141
2-(4-chloro-3-fluorophenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107995024
2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
CID 80740204
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897
2-[chloro(phenyl)methyl]-5-methoxy-1,3,4-thiadiazole
CID 102809861
3-(2,5-dichlorothiophen-3-yl)indeno[1,2-c]pyridazin-5-one
CID 6322800
2-(2,5-dichlorothiophen-3-yl)benzonitrile
CID 125483376
[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81448760
6-chloro-2-[chloro(phenyl)methyl]-1,3-benzothiazole
CID 79528975
(2,5-dichlorothiophen-3-yl)-phenylmethanol
CID 61082614
N-[[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107966964
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole (CID 107966902) is 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole is Clc1cc(-c2nnc(C(Cl)c3ccccc3)s2)c(Cl)s1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole?
The InChIKey is FXMRUEFFUNJZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2S2/c14-9-6-8(11(16)19-9)12-17-18-13(20-12)10(15)7-4-2-1-3-5-7/h1-6,10H.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole?
2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole has a molecular weight of 361.71 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 107966902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).