(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol

C14H20N6O2S — CID 173361549

IUPAC(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol
SMILESCN(C)Cc1ccnc(C/C=C(\O)C/N=c2\[nH][s+]([O-])nc2N)c1
InChIInChI=1S/C14H20N6O2S/c1-20(2)9-10-5-6-16-11(7-10)3-4-12(21)8-17-14-13(15)18-23(22)19-14/h4-7,21H,3,8-9H2,1-2H3,(H2,15,18)(H,17,19)/b12-4-
InChIKeyCQQIJDZPZXDVSC-QCDXTXTGSA-N
MW336.42 g/mol
LogP0.76
Rot. Bonds6

About (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol

(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol (PubChem CID 173361549) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol.

Molecular Properties

Compound Name(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol
PubChem CID173361549
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol
SMILESCN(C)Cc1ccnc(C/C=C(\O)C/N=c2\[nH][s+]([O-])nc2N)c1
InChIInChI=1S/C14H20N6O2S/c1-20(2)9-10-5-6-16-11(7-10)3-4-12(21)8-17-14-13(15)18-23(22)19-14/h4-7,21H,3,8-9H2,1-2H3,(H2,15,18)(H,17,19)/b12-4-
InChIKeyCQQIJDZPZXDVSC-QCDXTXTGSA-N
XLogP0.76
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol?
The IUPAC name of (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol (CID 173361549) is (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol.
What is the SMILES notation for (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol?
The canonical SMILES for (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol is CN(C)Cc1ccnc(C/C=C(\O)C/N=c2\[nH][s+]([O-])nc2N)c1.
What is the InChIKey of (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol?
The InChIKey is CQQIJDZPZXDVSC-QCDXTXTGSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-20(2)9-10-5-6-16-11(7-10)3-4-12(21)8-17-14-13(15)18-23(22)19-14/h4-7,21H,3,8-9H2,1-2H3,(H2,15,18)(H,17,19)/b12-4-.
What are the key properties of (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol?
(Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol has a molecular weight of 336.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-4-[4-[(dimethylamino)methyl]-2-pyridinyl]but-2-en-2-ol is sourced from PubChem (CID 173361549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).