N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C23H22BrN5OS — CID 89114722

IUPACN-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESC/C=C\C=C(C(/Br)=C/C)\n1nc(-c2cccnc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C23H22BrN5OS/c1-4-6-9-19(17(24)5-2)29-21-16(20(28-29)15-8-7-12-25-13-15)10-11-18-22(21)31-23(27-18)26-14(3)30/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30)/b6-4-,17-5-,19-9+
InChIKeyVEYIQGYRQJSBNK-UNTXRUCPSA-N
MW496.43 g/mol
LogP5.84
Rot. Bonds5

About N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 89114722) has the molecular formula C23H22BrN5OS and a molecular weight of 496.43 g/mol. Its IUPAC name is N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID89114722
Molecular FormulaC23H22BrN5OS
Molecular Weight496.43 g/mol
Exact Mass495.07
IUPAC NameN-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESC/C=C\C=C(C(/Br)=C/C)\n1nc(-c2cccnc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C23H22BrN5OS/c1-4-6-9-19(17(24)5-2)29-21-16(20(28-29)15-8-7-12-25-13-15)10-11-18-22(21)31-23(27-18)26-14(3)30/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30)/b6-4-,17-5-,19-9+
InChIKeyVEYIQGYRQJSBNK-UNTXRUCPSA-N
XLogP5.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 89114722) is N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is C/C=C\C=C(C(/Br)=C/C)\n1nc(-c2cccnc2)c2c1-c1sc(NC(C)=O)nc1CC2.
What is the InChIKey of N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VEYIQGYRQJSBNK-UNTXRUCPSA-N. The full InChI is InChI=1S/C23H22BrN5OS/c1-4-6-9-19(17(24)5-2)29-21-16(20(28-29)15-8-7-12-25-13-15)10-11-18-22(21)31-23(27-18)26-14(3)30/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30)/b6-4-,17-5-,19-9+.
What are the key properties of N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 496.43 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z,4E,6Z)-3-bromoocta-2,4,6-trien-4-yl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 89114722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).