(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C16H15N7O5S — CID 18640132

IUPAC(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESC=CCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1
InChIInChI=1S/C16H15N7O5S/c1-2-3-28-21-11(10-7-29-16(18)20-10)13(24)19-9-6-22-5-8(4-17)12(15(26)27)23(22)14(9)25/h2,7,9H,1,3,5-6H2,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t9-/m0/s1
InChIKeyZWSKXIXCOOLUTG-VZFXHFQQSA-N
MW417.41 g/mol
LogP-0.95
Rot. Bonds7

About (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 18640132) has the molecular formula C16H15N7O5S and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
PubChem CID18640132
Molecular FormulaC16H15N7O5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESC=CCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1
InChIInChI=1S/C16H15N7O5S/c1-2-3-28-21-11(10-7-29-16(18)20-10)13(24)19-9-6-22-5-8(4-17)12(15(26)27)23(22)14(9)25/h2,7,9H,1,3,5-6H2,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t9-/m0/s1
InChIKeyZWSKXIXCOOLUTG-VZFXHFQQSA-N
XLogP-0.95
TPSA174.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 14977763
(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 14973525
(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 88527143
(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-methoxycarbonyl-3-oxo-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 14201993
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methylpiperidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88600778
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 173428981
(6R,7R)-7-[[(2Z)-2-(2-(15N)azanyl-(213C,315N)1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 71314608
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88746058
prop-2-enyl (2S)-2-[[(2Z)-2-methoxyimino-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 88629763
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[5-oxo-3-(trifluoromethyl)-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]acetamide
CID 139656936
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The IUPAC name of (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 18640132) is (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is C=CCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1.
What is the InChIKey of (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The InChIKey is ZWSKXIXCOOLUTG-VZFXHFQQSA-N. The full InChI is InChI=1S/C16H15N7O5S/c1-2-3-28-21-11(10-7-29-16(18)20-10)13(24)19-9-6-22-5-8(4-17)12(15(26)27)23(22)14(9)25/h2,7,9H,1,3,5-6H2,(H2,18,20)(H,19,24)(H,26,27)/b21-11+/t9-/m0/s1.
What are the key properties of (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
(2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of -0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-cyano-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 18640132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).