1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea

C12H10BrCl2N3O2S — CID 54243109

IUPAC1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea
SMILESO=CCN(CCBr)C(=O)Nc1nc2cc(Cl)c(Cl)cc2s1
InChIInChI=1S/C12H10BrCl2N3O2S/c13-1-2-18(3-4-19)12(20)17-11-16-9-5-7(14)8(15)6-10(9)21-11/h4-6H,1-3H2,(H,16,17,20)
InChIKeyQRJULNSJMSBRIT-UHFFFAOYSA-N
MW411.11 g/mol
LogP4.03
Rot. Bonds5

About 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea

1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea (PubChem CID 54243109) has the molecular formula C12H10BrCl2N3O2S and a molecular weight of 411.11 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea
PubChem CID54243109
Molecular FormulaC12H10BrCl2N3O2S
Molecular Weight411.11 g/mol
Exact Mass408.91
IUPAC Name1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea
SMILESO=CCN(CCBr)C(=O)Nc1nc2cc(Cl)c(Cl)cc2s1
InChIInChI=1S/C12H10BrCl2N3O2S/c13-1-2-18(3-4-19)12(20)17-11-16-9-5-7(14)8(15)6-10(9)21-11/h4-6H,1-3H2,(H,16,17,20)
InChIKeyQRJULNSJMSBRIT-UHFFFAOYSA-N
XLogP4.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.11
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-hydrazinylacetamide
CID 15403567
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 91742187
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide
CID 10410476
5,6-dichloro-N-trimethylsilyl-1,3-benzothiazol-2-amine
CID 91740451
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61181031
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-[2-[3-(dimethylamino)propylamino]-5-ethyl-1,3-thiazol-4-yl]acetamide
CID 139641636
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
CID 147480283
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea?
The IUPAC name of 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea (CID 54243109) is 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea.
What is the SMILES notation for 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea?
The canonical SMILES for 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea is O=CCN(CCBr)C(=O)Nc1nc2cc(Cl)c(Cl)cc2s1.
What is the InChIKey of 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea?
The InChIKey is QRJULNSJMSBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3O2S/c13-1-2-18(3-4-19)12(20)17-11-16-9-5-7(14)8(15)6-10(9)21-11/h4-6H,1-3H2,(H,16,17,20).
What are the key properties of 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea?
1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea has a molecular weight of 411.11 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(5,6-dichloro-1,3-benzothiazol-2-yl)-1-(2-oxoethyl)urea is sourced from PubChem (CID 54243109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).