1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate

C21H18F2N6OS — CID 162722888

IUPAC1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate
SMILESC=C(O/C(=N/C)C(F)F)c1ccc(Cn2cc(-c3ccc4nc(N)sc4c3)cn2)nc1
InChIInChI=1S/C21H18F2N6OS/c1-12(30-20(25-2)19(22)23)14-3-5-16(26-8-14)11-29-10-15(9-27-29)13-4-6-17-18(7-13)31-21(24)28-17/h3-10,19H,1,11H2,2H3,(H2,24,28)/b25-20+
InChIKeyGRWYLZLZWIQTAZ-LKUDQCMESA-N
MW440.48 g/mol
LogP4.47
Rot. Bonds6

About 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate

1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate (PubChem CID 162722888) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate.

Molecular Properties

Compound Name1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate
PubChem CID162722888
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate
SMILESC=C(O/C(=N/C)C(F)F)c1ccc(Cn2cc(-c3ccc4nc(N)sc4c3)cn2)nc1
InChIInChI=1S/C21H18F2N6OS/c1-12(30-20(25-2)19(22)23)14-3-5-16(26-8-14)11-29-10-15(9-27-29)13-4-6-17-18(7-13)31-21(24)28-17/h3-10,19H,1,11H2,2H3,(H2,24,28)/b25-20+
InChIKeyGRWYLZLZWIQTAZ-LKUDQCMESA-N
XLogP4.47
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The IUPAC name of 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate (CID 162722888) is 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate.
What is the SMILES notation for 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The canonical SMILES for 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate is C=C(O/C(=N/C)C(F)F)c1ccc(Cn2cc(-c3ccc4nc(N)sc4c3)cn2)nc1.
What is the InChIKey of 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The InChIKey is GRWYLZLZWIQTAZ-LKUDQCMESA-N. The full InChI is InChI=1S/C21H18F2N6OS/c1-12(30-20(25-2)19(22)23)14-3-5-16(26-8-14)11-29-10-15(9-27-29)13-4-6-17-18(7-13)31-21(24)28-17/h3-10,19H,1,11H2,2H3,(H2,24,28)/b25-20+.
What are the key properties of 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate?
1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate has a molecular weight of 440.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(2-amino-1,3-benzothiazol-6-yl)pyrazol-1-yl]methyl]-3-pyridinyl]ethenyl 2,2-difluoro-N-methylethanimidate is sourced from PubChem (CID 162722888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).