3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

C17H15BrN2O2S — CID 40885153

IUPAC3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3cccc(Br)c3)n(C)c12
InChIInChI=1S/C17H15BrN2O2S/c1-10-7-8-13(22-3)14-15(10)23-17(20(14)2)19-16(21)11-5-4-6-12(18)9-11/h4-9H,1-3H3/b19-17-
InChIKeyPMQDJNRMDRFUHN-ZPHPHTNESA-N
MW391.29 g/mol
LogP4.06
Rot. Bonds2

About 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40885153) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40885153
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3cccc(Br)c3)n(C)c12
InChIInChI=1S/C17H15BrN2O2S/c1-10-7-8-13(22-3)14-15(10)23-17(20(14)2)19-16(21)11-5-4-6-12(18)9-11/h4-9H,1-3H3/b19-17-
InChIKeyPMQDJNRMDRFUHN-ZPHPHTNESA-N
XLogP4.06
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
2,6-dimethoxy-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152680
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
CID 41127134
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885254
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152631
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2150950
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2150919
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
2-ethyl-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)pyrazole-3-carboxamide
CID 42111312
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40885153) is 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is COc1ccc(C)c2s/c(=N\C(=O)c3cccc(Br)c3)n(C)c12.
What is the InChIKey of 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is PMQDJNRMDRFUHN-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-10-7-8-13(22-3)14-15(10)23-17(20(14)2)19-16(21)11-5-4-6-12(18)9-11/h4-9H,1-3H3/b19-17-.
What are the key properties of 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 391.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40885153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).