3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H13ClFN3O2S — CID 90903249

IUPAC3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=Cc1ccc(-c2nnc(NC(=O)c3cccc(CCCl)c3F)s2)cc1
InChIInChI=1S/C18H13ClFN3O2S/c19-9-8-12-2-1-3-14(15(12)20)16(25)21-18-23-22-17(26-18)13-6-4-11(10-24)5-7-13/h1-7,10H,8-9H2,(H,21,23,25)
InChIKeyJBJAUWRNBRZIMN-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.19
Rot. Bonds6

About 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 90903249) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID90903249
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC Name3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=Cc1ccc(-c2nnc(NC(=O)c3cccc(CCCl)c3F)s2)cc1
InChIInChI=1S/C18H13ClFN3O2S/c19-9-8-12-2-1-3-14(15(12)20)16(25)21-18-23-22-17(26-18)13-6-4-11(10-24)5-7-13/h1-7,10H,8-9H2,(H,21,23,25)
InChIKeyJBJAUWRNBRZIMN-UHFFFAOYSA-N
XLogP4.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate
CID 142787566
2-fluoro-N-[[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]methyl]benzamide
CID 123918704
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 23966330
4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
CID 87317532
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
N-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2,6-difluorobenzamide
CID 134095579
4-chloro-2-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100536122
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176851
4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
CID 123397173
4-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 155567708

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 90903249) is 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is O=Cc1ccc(-c2nnc(NC(=O)c3cccc(CCCl)c3F)s2)cc1.
What is the InChIKey of 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JBJAUWRNBRZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c19-9-8-12-2-1-3-14(15(12)20)16(25)21-18-23-22-17(26-18)13-6-4-11(10-24)5-7-13/h1-7,10H,8-9H2,(H,21,23,25).
What are the key properties of 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 389.84 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 90903249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).