propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C19H16Br2N2O4S — CID 17128254

IUPACpropan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C19H16Br2N2O4S/c1-9(2)27-18(25)10-4-5-14-15(6-10)28-19(22-14)23-17(24)12-7-11(20)8-13(21)16(12)26-3/h4-9H,1-3H3,(H,22,23,24)
InChIKeyZOHOFEQZYMAIPV-UHFFFAOYSA-N
MW528.22 g/mol
LogP5.65
Rot. Bonds5

About propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128254) has the molecular formula C19H16Br2N2O4S and a molecular weight of 528.22 g/mol. Its IUPAC name is propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128254
Molecular FormulaC19H16Br2N2O4S
Molecular Weight528.22 g/mol
Exact Mass525.92
IUPAC Namepropan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1
InChIInChI=1S/C19H16Br2N2O4S/c1-9(2)27-18(25)10-4-5-14-15(6-10)28-19(22-14)23-17(24)12-7-11(20)8-13(21)16(12)26-3/h4-9H,1-3H3,(H,22,23,24)
InChIKeyZOHOFEQZYMAIPV-UHFFFAOYSA-N
XLogP5.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[(3,5-dibromo-2-methoxybenzoyl)amino]benzoate
CID 17050274
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
3,5-dibromo-N-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 21167210
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128279
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 4000275

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17128254) is propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is COc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(C(=O)OC(C)C)cc2s1.
What is the InChIKey of propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZOHOFEQZYMAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O4S/c1-9(2)27-18(25)10-4-5-14-15(6-10)28-19(22-14)23-17(24)12-7-11(20)8-13(21)16(12)26-3/h4-9H,1-3H3,(H,22,23,24).
What are the key properties of propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 528.22 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).