1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H20ClFN4O2S2 — CID 31190780

IUPAC1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)s1
InChIInChI=1S/C19H20ClFN4O2S2/c1-11-8-14(12(2)25(11)13-4-5-16(21)15(20)9-13)17(26)10-28-19-24-23-18(29-19)22-6-7-27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23)
InChIKeyGLASHBVQCXUDJB-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.77
Rot. Bonds9

About 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 31190780) has the molecular formula C19H20ClFN4O2S2 and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID31190780
Molecular FormulaC19H20ClFN4O2S2
Molecular Weight454.98 g/mol
Exact Mass454.07
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOCCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)s1
InChIInChI=1S/C19H20ClFN4O2S2/c1-11-8-14(12(2)25(11)13-4-5-16(21)15(20)9-13)17(26)10-28-19-24-23-18(29-19)22-6-7-27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23)
InChIKeyGLASHBVQCXUDJB-UHFFFAOYSA-N
XLogP4.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27789058
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965216
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4819848
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 4819732
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55312661
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 43028741
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27790135
N-(2,6-dichloro-3-methylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7485248
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 27789974
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4655885
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 31190780) is 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COCCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)s1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is GLASHBVQCXUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S2/c1-11-8-14(12(2)25(11)13-4-5-16(21)15(20)9-13)17(26)10-28-19-24-23-18(29-19)22-6-7-27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 454.98 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 31190780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).