(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

C18H18F2N4O2S2 — CID 2103309

IUPAC(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N4O2S2/c1-9-8-14(15(25)11(3)27-18-23-22-17(21)28-18)10(2)24(9)12-4-6-13(7-5-12)26-16(19)20/h4-8,11,16H,1-3H3,(H2,21,22)/t11-/m0/s1
InChIKeyVPAUISBDVXISGW-NSHDSACASA-N
MW424.50 g/mol
LogP4.49
Rot. Bonds7

About (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 2103309) has the molecular formula C18H18F2N4O2S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID2103309
Molecular FormulaC18H18F2N4O2S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)[C@H](C)Sc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H18F2N4O2S2/c1-9-8-14(15(25)11(3)27-18-23-22-17(21)28-18)10(2)24(9)12-4-6-13(7-5-12)26-16(19)20/h4-8,11,16H,1-3H3,(H2,21,22)/t11-/m0/s1
InChIKeyVPAUISBDVXISGW-NSHDSACASA-N
XLogP4.49
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 2103309) is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C(=O)[C@H](C)Sc2nnc(N)s2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is VPAUISBDVXISGW-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F2N4O2S2/c1-9-8-14(15(25)11(3)27-18-23-22-17(21)28-18)10(2)24(9)12-4-6-13(7-5-12)26-16(19)20/h4-8,11,16H,1-3H3,(H2,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 424.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 2103309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).