CID 143211963

C21H26N3O6S+ — CID 143211963

IUPAC—
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc([S+](C)(=O)O)cc2)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C21H25N3O6S/c1-14(13-25)29-17-10-15(21(26)24-20(22)8-9-23-2)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H3-,22,23,24,26,27,28)/p+1/t14-/m0/s1
InChIKeyCUGPVJGSNYZOPK-AWEZNQCLSA-O
MW448.52 g/mol
LogP2.43
Rot. Bonds9

About CID 143211963

CID 143211963 (PubChem CID 143211963) has the molecular formula C21H26N3O6S+ and a molecular weight of 448.52 g/mol.

Molecular Properties

Compound NameCID 143211963
PubChem CID143211963
Molecular FormulaC21H26N3O6S+
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name—
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc([S+](C)(=O)O)cc2)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C21H25N3O6S/c1-14(13-25)29-17-10-15(21(26)24-20(22)8-9-23-2)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H3-,22,23,24,26,27,28)/p+1/t14-/m0/s1
InChIKeyCUGPVJGSNYZOPK-AWEZNQCLSA-O
XLogP2.43
TPSA143.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
CID 143151936
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
CID 143336293
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
CID 143406466
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-6-(1-methoxypropan-2-yloxy)-4-(4-methylsulfanylphenoxy)pyridine-2-carboxamide
CID 143853396
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
CID 143336336
N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
CID 143336318
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
CID 143391758

Frequently Asked Questions

What is the IUPAC name of CID 143211963?
The IUPAC name of CID 143211963 (CID 143211963) is not available.
What is the SMILES notation for CID 143211963?
The canonical SMILES for CID 143211963 is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc([S+](C)(=O)O)cc2)cc(O[C@@H](C)CO)c1.
What is the InChIKey of CID 143211963?
The InChIKey is CUGPVJGSNYZOPK-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H25N3O6S/c1-14(13-25)29-17-10-15(21(26)24-20(22)8-9-23-2)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H3-,22,23,24,26,27,28)/p+1/t14-/m0/s1.
What are the key properties of CID 143211963?
CID 143211963 has a molecular weight of 448.52 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143211963 is sourced from PubChem (CID 143211963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).