1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea

C14H9BrClN3OS — CID 121080985

IUPAC1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
SMILESO=C(Nc1nc2c(Br)cccc2s1)Nc1ccccc1Cl
InChIInChI=1S/C14H9BrClN3OS/c15-8-4-3-7-11-12(8)18-14(21-11)19-13(20)17-10-6-2-1-5-9(10)16/h1-7H,(H2,17,18,19,20)
InChIKeyUQKQMTJUMGFKNP-UHFFFAOYSA-N
MW382.67 g/mol
LogP5.36
Rot. Bonds2

About 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea

1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea (PubChem CID 121080985) has the molecular formula C14H9BrClN3OS and a molecular weight of 382.67 g/mol. Its IUPAC name is 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
PubChem CID121080985
Molecular FormulaC14H9BrClN3OS
Molecular Weight382.67 g/mol
Exact Mass380.93
IUPAC Name1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
SMILESO=C(Nc1nc2c(Br)cccc2s1)Nc1ccccc1Cl
InChIInChI=1S/C14H9BrClN3OS/c15-8-4-3-7-11-12(8)18-14(21-11)19-13(20)17-10-6-2-1-5-9(10)16/h1-7H,(H2,17,18,19,20)
InChIKeyUQKQMTJUMGFKNP-UHFFFAOYSA-N
XLogP5.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea
CID 46193181
N-(4-bromo-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 7202712
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
N-(4-bromo-1,3-benzothiazol-2-yl)-2-[2-[(4-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]acetamide
CID 43989383
N-(4-bromo-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7189855
4-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4570143
N-(4-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
1-(2-bromophenyl)-3-(2,6-dichlorophenyl)urea
CID 108868832
1-(4-ethyl-1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)urea
CID 121082547
N-(4-bromo-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41235361
N-[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325782

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea?
The IUPAC name of 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea (CID 121080985) is 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea is O=C(Nc1nc2c(Br)cccc2s1)Nc1ccccc1Cl.
What is the InChIKey of 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea?
The InChIKey is UQKQMTJUMGFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3OS/c15-8-4-3-7-11-12(8)18-14(21-11)19-13(20)17-10-6-2-1-5-9(10)16/h1-7H,(H2,17,18,19,20).
What are the key properties of 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea?
1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea has a molecular weight of 382.67 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)urea is sourced from PubChem (CID 121080985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).