1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea

C19H22BrN5O3S2 — CID 118280571

IUPAC1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea
SMILESCCN(C(N)=O)c1nc2cc(-c3ccc(NS(=O)(=O)C(C)(C)C)nc3)cc(Br)c2s1
InChIInChI=1S/C19H22BrN5O3S2/c1-5-25(17(21)26)18-23-14-9-12(8-13(20)16(14)29-18)11-6-7-15(22-10-11)24-30(27,28)19(2,3)4/h6-10H,5H2,1-4H3,(H2,21,26)(H,22,24)
InChIKeyOKYNTICEBLKFNA-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.57
Rot. Bonds5

About 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea

1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea (PubChem CID 118280571) has the molecular formula C19H22BrN5O3S2 and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea.

Molecular Properties

Compound Name1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea
PubChem CID118280571
Molecular FormulaC19H22BrN5O3S2
Molecular Weight512.46 g/mol
Exact Mass511.03
IUPAC Name1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea
SMILESCCN(C(N)=O)c1nc2cc(-c3ccc(NS(=O)(=O)C(C)(C)C)nc3)cc(Br)c2s1
InChIInChI=1S/C19H22BrN5O3S2/c1-5-25(17(21)26)18-23-14-9-12(8-13(20)16(14)29-18)11-6-7-15(22-10-11)24-30(27,28)19(2,3)4/h6-10H,5H2,1-4H3,(H2,21,26)(H,22,24)
InChIKeyOKYNTICEBLKFNA-UHFFFAOYSA-N
XLogP4.57
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-1-[7-(5-methyl-2-pyridinyl)-5-[2-(prop-2-enylsulfonylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 118280721
1-[5-[2-[carbamoyl(ethyl)amino]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 66977104
1-[5-[2-[carbamoyl(ethyl)amino]-7-(6-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 66977466
6-(tert-butylsulfonylamino)pyridine-3-carboxylic acid
CID 55232021
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
N-[5-(aminomethyl)-2-pyridinyl]-2-methylpropane-2-sulfonamide
CID 63687650
1-[5-[2-[carbamoyl(ethyl)amino]-7-[6-(2-methoxyethoxy)-2-methylpyrimidin-4-yl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 66977209
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46821644
1-ethyl-3-[6-[6-(ethylamino)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89172913
N-(5-cyano-2-pyridinyl)-2-methylpropane-2-sulfonamide
CID 63687678
1-ethyl-1-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]urea
CID 67975075
N-(1,3-benzothiazol-2-yl)-2-(4-bromoanilino)-N-ethylacetamide
CID 26552247

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea?
The IUPAC name of 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea (CID 118280571) is 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea.
What is the SMILES notation for 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea?
The canonical SMILES for 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea is CCN(C(N)=O)c1nc2cc(-c3ccc(NS(=O)(=O)C(C)(C)C)nc3)cc(Br)c2s1.
What is the InChIKey of 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea?
The InChIKey is OKYNTICEBLKFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3S2/c1-5-25(17(21)26)18-23-14-9-12(8-13(20)16(14)29-18)11-6-7-15(22-10-11)24-30(27,28)19(2,3)4/h6-10H,5H2,1-4H3,(H2,21,26)(H,22,24).
What are the key properties of 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea?
1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea has a molecular weight of 512.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-5-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-1-ethylurea is sourced from PubChem (CID 118280571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).