(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate

C19H17N6O3S- — CID 11893884

IUPAC(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/[C@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C19H18N6O3S/c1-10(22-14(18(27)28)7-12-8-20-9-21-12)16-11(2)24-25(17(16)26)19-23-13-5-3-4-6-15(13)29-19/h3-6,8-9,14,16H,7H2,1-2H3,(H,20,21)(H,27,28)/p-1/b22-10+/t14-,16+/m1/s1
InChIKeyGDZVELKEAFJEDO-DFEZSGAQSA-M
MW409.45 g/mol
LogP1.18
Rot. Bonds6

About (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate

(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 11893884) has the molecular formula C19H17N6O3S- and a molecular weight of 409.45 g/mol. Its IUPAC name is (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID11893884
Molecular FormulaC19H17N6O3S-
Molecular Weight409.45 g/mol
Exact Mass409.11
IUPAC Name(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/[C@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C19H18N6O3S/c1-10(22-14(18(27)28)7-12-8-20-9-21-12)16-11(2)24-25(17(16)26)19-23-13-5-3-4-6-15(13)29-19/h3-6,8-9,14,16H,7H2,1-2H3,(H,20,21)(H,27,28)/p-1/b22-10+/t14-,16+/m1/s1
InChIKeyGDZVELKEAFJEDO-DFEZSGAQSA-M
XLogP1.18
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
CID 7317519
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 166903793
1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium
CID 11861186
2-(1,3-benzothiazol-2-yl)-4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methylidenepyrazolidin-3-one
CID 6995765
1-(1,3-benzothiazol-2-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65232248
2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 6925830
2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methyliminomethyl]-5-phenyl-4H-pyrazol-3-one
CID 46499777
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
CID 4182735

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate (CID 11893884) is (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate is CC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1/C(C)=N/[C@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is GDZVELKEAFJEDO-DFEZSGAQSA-M. The full InChI is InChI=1S/C19H18N6O3S/c1-10(22-14(18(27)28)7-12-8-20-9-21-12)16-11(2)24-25(17(16)26)19-23-13-5-3-4-6-15(13)29-19/h3-6,8-9,14,16H,7H2,1-2H3,(H,20,21)(H,27,28)/p-1/b22-10+/t14-,16+/m1/s1.
What are the key properties of (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate?
(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 409.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 11893884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).