(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid

C17H18N4O5S — CID 134531815

IUPAC(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid
SMILES[H]/N=C(\C)c1ccc(OC[C@H](O/N=C(\C(C)=O)c2csc(N)n2)C(=O)O)cc1
InChIInChI=1S/C17H18N4O5S/c1-9(18)11-3-5-12(6-4-11)25-7-14(16(23)24)26-21-15(10(2)22)13-8-27-17(19)20-13/h3-6,8,14,18H,7H2,1-2H3,(H2,19,20)(H,23,24)/b18-9+,21-15+/t14-/m0/s1
InChIKeyKUXMMQMEDNXJQT-PNKQHAHHSA-N
MW390.42 g/mol
LogP1.95
Rot. Bonds9

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid (PubChem CID 134531815) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid
PubChem CID134531815
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid
SMILES[H]/N=C(\C)c1ccc(OC[C@H](O/N=C(\C(C)=O)c2csc(N)n2)C(=O)O)cc1
InChIInChI=1S/C17H18N4O5S/c1-9(18)11-3-5-12(6-4-11)25-7-14(16(23)24)26-21-15(10(2)22)13-8-27-17(19)20-13/h3-6,8,14,18H,7H2,1-2H3,(H2,19,20)(H,23,24)/b18-9+,21-15+/t14-/m0/s1
InChIKeyKUXMMQMEDNXJQT-PNKQHAHHSA-N
XLogP1.95
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
CID 172955638
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
CID 172948795
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid
CID 172939275
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 135384337
[(3S)-3-[(3Z)-3-[(1S)-2-[4-[6-[(3S)-3-amino-4-hydroxy-2-oxobutyl]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 172953139
[(3S)-3-[(3Z)-3-[2-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 172973459
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
CID 172942734
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(1,2,4-trimethylpyrazol-2-ium-5-yl)phenoxy]propanoic acid
CID 172937543
[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1S)-1-carboxy-2-[4-[6-[2-(3-hydroxyazetidin-3-yl)ethyl]-1-methylpyridin-1-ium-3-yl]phenoxy]ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 172919185
(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 139321962
(2S)-3-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-2-[(Z)-[2-[[(3S)-1-[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(1-aminopropan-2-ylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl]oxysulfonyloxy-2,2-dimethyl-4-oxoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
CID 135384334

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid?
The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid (CID 134531815) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid?
The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid is [H]/N=C(\C)c1ccc(OC[C@H](O/N=C(\C(C)=O)c2csc(N)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid?
The InChIKey is KUXMMQMEDNXJQT-PNKQHAHHSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-9(18)11-3-5-12(6-4-11)25-7-14(16(23)24)26-21-15(10(2)22)13-8-27-17(19)20-13/h3-6,8,14,18H,7H2,1-2H3,(H2,19,20)(H,23,24)/b18-9+,21-15+/t14-/m0/s1.
What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid?
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid has a molecular weight of 390.42 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-3-(4-ethanimidoylphenoxy)propanoic acid is sourced from PubChem (CID 134531815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).