N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

C18H17BrN2O2S — CID 4623012

IUPACN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(10-12)17(22)20-18-21(8-9-23-2)15-7-6-14(19)11-16(15)24-18/h3-7,10-11H,8-9H2,1-2H3/b20-18-
InChIKeyNTNIDAKXQAHZGF-ZZEZOPTASA-N
MW405.32 g/mol
LogP4.16
Rot. Bonds4

About N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (PubChem CID 4623012) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
PubChem CID4623012
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(10-12)17(22)20-18-21(8-9-23-2)15-7-6-14(19)11-16(15)24-18/h3-7,10-11H,8-9H2,1-2H3/b20-18-
InChIKeyNTNIDAKXQAHZGF-ZZEZOPTASA-N
XLogP4.16
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4146347
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121041699
3-ethylsulfonyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 7553194
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 3623281
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4626147
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (CID 4623012) is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The canonical SMILES for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is COCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The InChIKey is NTNIDAKXQAHZGF-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(10-12)17(22)20-18-21(8-9-23-2)15-7-6-14(19)11-16(15)24-18/h3-7,10-11H,8-9H2,1-2H3/b20-18-.
What are the key properties of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide has a molecular weight of 405.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is sourced from PubChem (CID 4623012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).