2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one

C11H10ClN3OS2 — CID 4035990

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
SMILESCC(Sc1nnc(N)s1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3OS2/c1-6(17-11-15-14-10(13)18-11)9(16)7-3-2-4-8(12)5-7/h2-6H,1H3,(H2,13,14)
InChIKeyDNYOTMLGDPXONB-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.14
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one (PubChem CID 4035990) has the molecular formula C11H10ClN3OS2 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
PubChem CID4035990
Molecular FormulaC11H10ClN3OS2
Molecular Weight299.81 g/mol
Exact Mass299.00
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
SMILESCC(Sc1nnc(N)s1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3OS2/c1-6(17-11-15-14-10(13)18-11)9(16)7-3-2-4-8(12)5-7/h2-6H,1H3,(H2,13,14)
InChIKeyDNYOTMLGDPXONB-UHFFFAOYSA-N
XLogP3.14
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
1-(3-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propan-1-one
CID 61220658
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 2488389
N-(3-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 3923924
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21234130
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7760118
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 45134919
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 9160683
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 30580924
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340230

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one (CID 4035990) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one is CC(Sc1nnc(N)s1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one?
The InChIKey is DNYOTMLGDPXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS2/c1-6(17-11-15-14-10(13)18-11)9(16)7-3-2-4-8(12)5-7/h2-6H,1H3,(H2,13,14).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one has a molecular weight of 299.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 4035990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).