N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide

C13H13BrN2OS — CID 7154096

IUPACN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
SMILESCCn1/c(=N/C(=O)C2CC2)sc2cccc(Br)c21
InChIInChI=1S/C13H13BrN2OS/c1-2-16-11-9(14)4-3-5-10(11)18-13(16)15-12(17)8-6-7-8/h3-5,8H,2,6-7H2,1H3/b15-13-
InChIKeyDODIPAYDYGEBIZ-SQFISAMPSA-N
MW325.23 g/mol
LogP3.32
Rot. Bonds2

About N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide

N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide (PubChem CID 7154096) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
PubChem CID7154096
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
SMILESCCn1/c(=N/C(=O)C2CC2)sc2cccc(Br)c21
InChIInChI=1S/C13H13BrN2OS/c1-2-16-11-9(14)4-3-5-10(11)18-13(16)15-12(17)8-6-7-8/h3-5,8H,2,6-7H2,1H3/b15-13-
InChIKeyDODIPAYDYGEBIZ-SQFISAMPSA-N
XLogP3.32
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154092
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-methyl-1,2-oxazole-3-carboxamide
CID 16953973
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523773
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 42388032
4-(benzenesulfonamido)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043813
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopentanecarboxamide
CID 43945329
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2150938
(NZ)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937519
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-chlorobenzamide
CID 42387958

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide (CID 7154096) is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide.
What is the SMILES notation for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The canonical SMILES for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide is CCn1/c(=N/C(=O)C2CC2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
The InChIKey is DODIPAYDYGEBIZ-SQFISAMPSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-2-16-11-9(14)4-3-5-10(11)18-13(16)15-12(17)8-6-7-8/h3-5,8H,2,6-7H2,1H3/b15-13-.
What are the key properties of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide?
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide is sourced from PubChem (CID 7154096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).