2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C17H14ClN5OS3 — CID 66488807

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESNc1nnc(SCC(=O)N2N=C(c3ccccc3Cl)CC2c2cccs2)s1
InChIInChI=1S/C17H14ClN5OS3/c18-11-5-2-1-4-10(11)12-8-13(14-6-3-7-25-14)23(22-12)15(24)9-26-17-21-20-16(19)27-17/h1-7,13H,8-9H2,(H2,19,20)
InChIKeyXEEDGTQWJMMUNB-UHFFFAOYSA-N
MW435.99 g/mol
LogP4.31
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488807) has the molecular formula C17H14ClN5OS3 and a molecular weight of 435.99 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66488807
Molecular FormulaC17H14ClN5OS3
Molecular Weight435.99 g/mol
Exact Mass435.00
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESNc1nnc(SCC(=O)N2N=C(c3ccccc3Cl)CC2c2cccs2)s1
InChIInChI=1S/C17H14ClN5OS3/c18-11-5-2-1-4-10(11)12-8-13(14-6-3-7-25-14)23(22-12)15(24)9-26-17-21-20-16(19)27-17/h1-7,13H,8-9H2,(H2,19,20)
InChIKeyXEEDGTQWJMMUNB-UHFFFAOYSA-N
XLogP4.31
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.99
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 26450734
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488459
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66489060
5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488815
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(2-chlorophenyl)morpholin-4-yl]ethanone
CID 46996121
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 66488807) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Nc1nnc(SCC(=O)N2N=C(c3ccccc3Cl)CC2c2cccs2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XEEDGTQWJMMUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS3/c18-11-5-2-1-4-10(11)12-8-13(14-6-3-7-25-14)23(22-12)15(24)9-26-17-21-20-16(19)27-17/h1-7,13H,8-9H2,(H2,19,20).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 435.99 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).