(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol

C19H28N6O4S3 — CID 142882998

IUPAC(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol
SMILESC/C(O)=C(\S/C=C/Nc1nsnc1NCc1cc(C)c(C)o1)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C19H28N6O4S3/c1-13-11-16(29-15(13)3)12-21-18-17(22-31-23-18)20-5-10-30-19(14(2)26)32(27,28)25-8-6-24(4)7-9-25/h5,10-11,26H,6-9,12H2,1-4H3,(H,20,22)(H,21,23)/b10-5+,19-14-
InChIKeyHXMFLJHQELYWEZ-JOPIOPNMSA-N
MW500.67 g/mol
LogP3.30
Rot. Bonds9

About (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol

(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol (PubChem CID 142882998) has the molecular formula C19H28N6O4S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol.

Molecular Properties

Compound Name(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol
PubChem CID142882998
Molecular FormulaC19H28N6O4S3
Molecular Weight500.67 g/mol
Exact Mass500.13
IUPAC Name(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol
SMILESC/C(O)=C(\S/C=C/Nc1nsnc1NCc1cc(C)c(C)o1)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C19H28N6O4S3/c1-13-11-16(29-15(13)3)12-21-18-17(22-31-23-18)20-5-10-30-19(14(2)26)32(27,28)25-8-6-24(4)7-9-25/h5,10-11,26H,6-9,12H2,1-4H3,(H,20,22)(H,21,23)/b10-5+,19-14-
InChIKeyHXMFLJHQELYWEZ-JOPIOPNMSA-N
XLogP3.30
TPSA123.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol?
The IUPAC name of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol (CID 142882998) is (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol.
What is the SMILES notation for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol?
The canonical SMILES for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol is C/C(O)=C(\S/C=C/Nc1nsnc1NCc1cc(C)c(C)o1)S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol?
The InChIKey is HXMFLJHQELYWEZ-JOPIOPNMSA-N. The full InChI is InChI=1S/C19H28N6O4S3/c1-13-11-16(29-15(13)3)12-21-18-17(22-31-23-18)20-5-10-30-19(14(2)26)32(27,28)25-8-6-24(4)7-9-25/h5,10-11,26H,6-9,12H2,1-4H3,(H,20,22)(H,21,23)/b10-5+,19-14-.
What are the key properties of (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol?
(Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol has a molecular weight of 500.67 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(E)-2-[[4-[(4,5-dimethylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-1-(4-methylpiperazin-1-yl)sulfonylprop-1-en-2-ol is sourced from PubChem (CID 142882998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).