methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

C17H13BrN2O3S — CID 2104961

IUPACmethyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2C
InChIInChI=1S/C17H13BrN2O3S/c1-20-13-8-5-11(16(22)23-2)9-14(13)24-17(20)19-15(21)10-3-6-12(18)7-4-10/h3-9H,1-2H3/b19-17-
InChIKeyAQUMRHAPKINYCM-ZPHPHTNESA-N
MW405.27 g/mol
LogP3.53
Rot. Bonds2

About methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2104961) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID2104961
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Namemethyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2C
InChIInChI=1S/C17H13BrN2O3S/c1-20-13-8-5-11(16(22)23-2)9-14(13)24-17(20)19-15(21)10-3-6-12(18)7-4-10/h3-9H,1-2H3/b19-17-
InChIKeyAQUMRHAPKINYCM-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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Related Compounds

methyl 2-[4-(dimethylamino)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4164140
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 5197134
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(4-ethylsulfonylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41005226
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4057633
methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40697613
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 3279559
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 2104961) is methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)cc1)n2C.
What is the InChIKey of methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is AQUMRHAPKINYCM-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-20-13-8-5-11(16(22)23-2)9-14(13)24-17(20)19-15(21)10-3-6-12(18)7-4-10/h3-9H,1-2H3/b19-17-.
What are the key properties of methyl 2-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-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-(4-bromobenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2104961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).