2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid

C21H23N5O5S2 — CID 173479430

IUPAC2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
SMILESC=C(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)CC(=O)O)c1O)c1ccc(C)s1
InChIInChI=1S/C21H23N5O5S2/c1-11(2)17(15-9-8-12(3)32-15)23-20-19(24-33(31)25-20)22-14-7-5-6-13(18(14)29)21(30)26(4)10-16(27)28/h5-9,17,29H,1,10H2,2-4H3,(H,22,24)(H,23,25)(H,27,28)
InChIKeyFPECAGLECXGUBP-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.33
Rot. Bonds8

About 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid

2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid (PubChem CID 173479430) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
PubChem CID173479430
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC Name2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid
SMILESC=C(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)CC(=O)O)c1O)c1ccc(C)s1
InChIInChI=1S/C21H23N5O5S2/c1-11(2)17(15-9-8-12(3)32-15)23-20-19(24-33(31)25-20)22-14-7-5-6-13(18(14)29)21(30)26(4)10-16(27)28/h5-9,17,29H,1,10H2,2-4H3,(H,22,24)(H,23,25)(H,27,28)
InChIKeyFPECAGLECXGUBP-UHFFFAOYSA-N
XLogP3.33
TPSA153.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-butan-2-ylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488858
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173478775
N-benzyl-N,2-dimethyl-3-[[4-[(1R)-1-(5-methyl-2,3-dihydrofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173488821
2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173479164
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]benzamide
CID 136597649
2-hydroxy-N-methyl-3-[[4-[(1R)-2-methyl-1-(5-methylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-N-(1-methylpiperidin-4-yl)-6-(trifluoromethyl)benzamide
CID 173479402
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylthiophen-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735826
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 173478784
3-[(4-ethylimino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl)amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 173490694
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylthiophen-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]benzamide
CID 135968081
[3-[[4-(2,2-dimethyl-1-phenylpropyl)imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 173479427
[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
CID 173488730

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid (CID 173479430) is 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid is C=C(C)C(/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N(C)CC(=O)O)c1O)c1ccc(C)s1.
What is the InChIKey of 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid?
The InChIKey is FPECAGLECXGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-11(2)17(15-9-8-12(3)32-15)23-20-19(24-33(31)25-20)22-14-7-5-6-13(18(14)29)21(30)26(4)10-16(27)28/h5-9,17,29H,1,10H2,2-4H3,(H,22,24)(H,23,25)(H,27,28).
What are the key properties of 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid?
2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[[4-[2-methyl-1-(5-methylthiophen-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 173479430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).