1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone

C14H16ClN3O2S2 — CID 110827613

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCSc1nnc(NCC(=O)c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-8-11(19)9-4-5-12(20-2)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyVRUPZWRAWROVGJ-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.00
Rot. Bonds8

About 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone (PubChem CID 110827613) has the molecular formula C14H16ClN3O2S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
PubChem CID110827613
Molecular FormulaC14H16ClN3O2S2
Molecular Weight357.89 g/mol
Exact Mass357.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
SMILESCCCSc1nnc(NCC(=O)c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-8-11(19)9-4-5-12(20-2)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyVRUPZWRAWROVGJ-UHFFFAOYSA-N
XLogP4.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829944
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963
1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110826055
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894
1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829954
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110827577

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone (CID 110827613) is 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone is CCCSc1nnc(NCC(=O)c2ccc(OC)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
The InChIKey is VRUPZWRAWROVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S2/c1-3-6-21-14-18-17-13(22-14)16-8-11(19)9-4-5-12(20-2)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone has a molecular weight of 357.89 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110827613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).