methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

C19H17BrN2O3S — CID 40996513

IUPACmethyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2CC(=O)OC
InChIInChI=1S/C19H17BrN2O3S/c1-3-12-4-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-5-7-14(20)8-6-13/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyQCFUAVGJKXRUGM-VZCXRCSSSA-N
MW433.33 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40996513) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID40996513
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Namemethyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2CC(=O)OC
InChIInChI=1S/C19H17BrN2O3S/c1-3-12-4-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-5-7-14(20)8-6-13/h4-10H,3,11H2,1-2H3/b21-19-
InChIKeyQCFUAVGJKXRUGM-VZCXRCSSSA-N
XLogP3.94
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[2-[4-(benzenesulfonamido)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 121043821
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[6-ethyl-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694517
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40997015
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 40996513) is methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QCFUAVGJKXRUGM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-3-12-4-9-15-16(10-12)26-19(22(15)11-17(23)25-2)21-18(24)13-5-7-14(20)8-6-13/h4-10H,3,11H2,1-2H3/b21-19-.
What are the key properties of methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 433.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40996513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).