N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

C18H13F2N3O3S2 — CID 42805683

IUPACN-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C18H13F2N3O3S2/c1-26-15-5-3-2-4-11(15)16(25)21-17-22-23-18(28-17)27-9-14(24)10-6-7-12(19)13(20)8-10/h2-8H,9H2,1H3,(H,21,22,25)
InChIKeyLIVNJEBRDLJOCY-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.05
Rot. Bonds7

About N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide

N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 42805683) has the molecular formula C18H13F2N3O3S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
PubChem CID42805683
Molecular FormulaC18H13F2N3O3S2
Molecular Weight421.45 g/mol
Exact Mass421.04
IUPAC NameN-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C18H13F2N3O3S2/c1-26-15-5-3-2-4-11(15)16(25)21-17-22-23-18(28-17)27-9-14(24)10-6-7-12(19)13(20)8-10/h2-8H,9H2,1H3,(H,21,22,25)
InChIKeyLIVNJEBRDLJOCY-UHFFFAOYSA-N
XLogP4.05
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
2-[[5-[(3,4-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284154
1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892667
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036
3-chloro-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805458

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 42805683) is N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccc(F)c(F)c2)s1.
What is the InChIKey of N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The InChIKey is LIVNJEBRDLJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O3S2/c1-26-15-5-3-2-4-11(15)16(25)21-17-22-23-18(28-17)27-9-14(24)10-6-7-12(19)13(20)8-10/h2-8H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 421.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 42805683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).