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

C18H17BrN2O3S — CID 5152641

IUPACN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O3S/c1-23-9-8-21-15-7-6-13(19)11-16(15)25-18(21)20-17(22)12-4-3-5-14(10-12)24-2/h3-7,10-11H,8-9H2,1-2H3/b20-18-
InChIKeyLQRMYLWAQYMCMZ-ZZEZOPTASA-N
MW421.32 g/mol
LogP3.86
Rot. Bonds5

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

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide (PubChem CID 5152641) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
PubChem CID5152641
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21
InChIInChI=1S/C18H17BrN2O3S/c1-23-9-8-21-15-7-6-13(19)11-16(15)25-18(21)20-17(22)12-4-3-5-14(10-12)24-2/h3-7,10-11H,8-9H2,1-2H3/b20-18-
InChIKeyLQRMYLWAQYMCMZ-ZZEZOPTASA-N
XLogP3.86
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4623012
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
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
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
3-methoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7152892
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 30680301
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912623
3,5-dichloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3554328

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide?
The IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide (CID 5152641) is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide?
The canonical SMILES for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide is COCCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide?
The InChIKey is LQRMYLWAQYMCMZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-23-9-8-21-15-7-6-13(19)11-16(15)25-18(21)20-17(22)12-4-3-5-14(10-12)24-2/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-methoxybenzamide?
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide has a molecular weight of 421.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide is sourced from PubChem (CID 5152641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).