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

C18H17BrN2O4S2 — CID 3562310

IUPAC2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17BrN2O4S2/c1-25-10-9-21-15-8-7-12(27(2,23)24)11-16(15)26-18(21)20-17(22)13-5-3-4-6-14(13)19/h3-8,11H,9-10H2,1-2H3/b20-18-
InChIKeyLGZHLDDCVQUDMA-ZZEZOPTASA-N
MW469.38 g/mol
LogP3.26
Rot. Bonds5

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

2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3562310) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID3562310
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC Name2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17BrN2O4S2/c1-25-10-9-21-15-8-7-12(27(2,23)24)11-16(15)26-18(21)20-17(22)13-5-3-4-6-14(13)19/h3-8,11H,9-10H2,1-2H3/b20-18-
InChIKeyLGZHLDDCVQUDMA-ZZEZOPTASA-N
XLogP3.26
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4050285
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 43938605
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4129620
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
2-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146349

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 3562310) is 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is LGZHLDDCVQUDMA-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-25-10-9-21-15-8-7-12(27(2,23)24)11-16(15)26-18(21)20-17(22)13-5-3-4-6-14(13)19/h3-8,11H,9-10H2,1-2H3/b20-18-.
What are the key properties of 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 469.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3562310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).