(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine

C16H16ClN5O2S — CID 9023853

IUPAC(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\n1cnc2ccccc21
InChIInChI=1S/C16H16ClN5O2S/c1-11-13(8-19-21-10-18-14-4-2-3-5-15(14)21)16(17)22(20-11)12-6-7-25(23,24)9-12/h2-5,8,10,12H,6-7,9H2,1H3/b19-8-/t12-/m0/s1
InChIKeyUOHCIGHOKPLUQF-SEAWGRMISA-N
MW377.86 g/mol
LogP2.44
Rot. Bonds3

About (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine

(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine (PubChem CID 9023853) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
PubChem CID9023853
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\n1cnc2ccccc21
InChIInChI=1S/C16H16ClN5O2S/c1-11-13(8-19-21-10-18-14-4-2-3-5-15(14)21)16(17)22(20-11)12-6-7-25(23,24)9-12/h2-5,8,10,12H,6-7,9H2,1H3/b19-8-/t12-/m0/s1
InChIKeyUOHCIGHOKPLUQF-SEAWGRMISA-N
XLogP2.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3H-inden-1-one
CID 8857032
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 7946905
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359482
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(4E)-2-(2-bromophenyl)-4-[[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-1,3-oxazol-5-one
CID 97435425
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine?
The IUPAC name of (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine (CID 9023853) is (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine.
What is the SMILES notation for (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine?
The canonical SMILES for (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\n1cnc2ccccc21.
What is the InChIKey of (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine?
The InChIKey is UOHCIGHOKPLUQF-SEAWGRMISA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-11-13(8-19-21-10-18-14-4-2-3-5-15(14)21)16(17)22(20-11)12-6-7-25(23,24)9-12/h2-5,8,10,12H,6-7,9H2,1H3/b19-8-/t12-/m0/s1.
What are the key properties of (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine?
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine has a molecular weight of 377.86 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine is sourced from PubChem (CID 9023853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).