3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide

C23H21BrN6O3S — CID 143550961

IUPAC3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide
SMILESC=N/C=C(\C=C/C)c1nn(-c2ccc(C(=O)NOC)cc2Br)c2c1CCc1nc(NC=O)sc1-2
InChIInChI=1S/C23H21BrN6O3S/c1-4-5-14(11-25-2)19-15-7-8-17-21(34-23(27-17)26-12-31)20(15)30(28-19)18-9-6-13(10-16(18)24)22(32)29-33-3/h4-6,9-12H,2,7-8H2,1,3H3,(H,29,32)(H,26,27,31)/b5-4-,14-11+
InChIKeyARXNFGGYWQNMMS-UZWKOAOVSA-N
MW541.43 g/mol
LogP4.33
Rot. Bonds8

About 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide

3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide (PubChem CID 143550961) has the molecular formula C23H21BrN6O3S and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide
PubChem CID143550961
Molecular FormulaC23H21BrN6O3S
Molecular Weight541.43 g/mol
Exact Mass540.06
IUPAC Name3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide
SMILESC=N/C=C(\C=C/C)c1nn(-c2ccc(C(=O)NOC)cc2Br)c2c1CCc1nc(NC=O)sc1-2
InChIInChI=1S/C23H21BrN6O3S/c1-4-5-14(11-25-2)19-15-7-8-17-21(34-23(27-17)26-12-31)20(15)30(28-19)18-9-6-13(10-16(18)24)22(32)29-33-3/h4-6,9-12H,2,7-8H2,1,3H3,(H,29,32)(H,26,27,31)/b5-4-,14-11+
InChIKeyARXNFGGYWQNMMS-UZWKOAOVSA-N
XLogP4.33
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide?
The IUPAC name of 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide (CID 143550961) is 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide.
What is the SMILES notation for 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide?
The canonical SMILES for 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide is C=N/C=C(\C=C/C)c1nn(-c2ccc(C(=O)NOC)cc2Br)c2c1CCc1nc(NC=O)sc1-2.
What is the InChIKey of 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide?
The InChIKey is ARXNFGGYWQNMMS-UZWKOAOVSA-N. The full InChI is InChI=1S/C23H21BrN6O3S/c1-4-5-14(11-25-2)19-15-7-8-17-21(34-23(27-17)26-12-31)20(15)30(28-19)18-9-6-13(10-16(18)24)22(32)29-33-3/h4-6,9-12H,2,7-8H2,1,3H3,(H,29,32)(H,26,27,31)/b5-4-,14-11+.
What are the key properties of 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide?
3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide has a molecular weight of 541.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[7-formamido-3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-N-methoxybenzamide is sourced from PubChem (CID 143550961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).