methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

C17H13BrN2O3S — CID 2104964

IUPACmethyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1Br)n2C
InChIInChI=1S/C17H13BrN2O3S/c1-20-13-8-7-10(16(22)23-2)9-14(13)24-17(20)19-15(21)11-5-3-4-6-12(11)18/h3-9H,1-2H3/b19-17-
InChIKeyZUWCGQOQIHYNRB-ZPHPHTNESA-N
MW405.27 g/mol
LogP3.53
Rot. Bonds2

About methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2104964) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID2104964
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Namemethyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1Br)n2C
InChIInChI=1S/C17H13BrN2O3S/c1-20-13-8-7-10(16(22)23-2)9-14(13)24-17(20)19-15(21)11-5-3-4-6-12(11)18/h3-9H,1-2H3/b19-17-
InChIKeyZUWCGQOQIHYNRB-ZPHPHTNESA-N
XLogP3.53
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 2104964) is methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1Br)n2C.
What is the InChIKey of methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZUWCGQOQIHYNRB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-20-13-8-7-10(16(22)23-2)9-14(13)24-17(20)19-15(21)11-5-3-4-6-12(11)18/h3-9H,1-2H3/b19-17-.
What are the key properties of methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 405.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2104964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).