1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide

C19H13BrN4O3S — CID 108791547

IUPAC1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3nn(-c4ccc(Br)cc4)c(=O)cc3O)sc2c1
InChIInChI=1S/C19H13BrN4O3S/c1-10-2-7-13-15(8-10)28-19(21-13)22-18(27)17-14(25)9-16(26)24(23-17)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,21,22,27)
InChIKeyBJTLBWOWGNTBIP-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.87
Rot. Bonds3

About 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide

1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide (PubChem CID 108791547) has the molecular formula C19H13BrN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
PubChem CID108791547
Molecular FormulaC19H13BrN4O3S
Molecular Weight457.31 g/mol
Exact Mass455.99
IUPAC Name1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3nn(-c4ccc(Br)cc4)c(=O)cc3O)sc2c1
InChIInChI=1S/C19H13BrN4O3S/c1-10-2-7-13-15(8-10)28-19(21-13)22-18(27)17-14(25)9-16(26)24(23-17)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,21,22,27)
InChIKeyBJTLBWOWGNTBIP-UHFFFAOYSA-N
XLogP3.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798308
N-(3-acetylphenyl)-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108803973
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27668271
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
1-(4-fluorophenyl)-3,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 35983268
N-benzhydryl-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791406
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-2-hydroxybenzamide
CID 118657880
2,5-dihydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103687616
1-(4-bromophenyl)-N-[4-(diethylamino)-2-methylphenyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791542
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
1-(4-bromophenyl)-N-[3-(diethylamino)propyl]-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791473
1-(4-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791549

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide (CID 108791547) is 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide is Cc1ccc2nc(NC(=O)c3nn(-c4ccc(Br)cc4)c(=O)cc3O)sc2c1.
What is the InChIKey of 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
The InChIKey is BJTLBWOWGNTBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O3S/c1-10-2-7-13-15(8-10)28-19(21-13)22-18(27)17-14(25)9-16(26)24(23-17)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,21,22,27).
What are the key properties of 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide?
1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide has a molecular weight of 457.31 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108791547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).