5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

C15H12BrClN2O2S2 — CID 40886496

IUPAC5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(Cl)c21
InChIInChI=1S/C15H12BrClN2O2S2/c1-21-8-7-19-13-9(17)3-2-4-10(13)23-15(19)18-14(20)11-5-6-12(16)22-11/h2-6H,7-8H2,1H3/b18-15-
InChIKeyXXKXVNXQQNZDBJ-SDXDJHTJSA-N
MW431.76 g/mol
LogP4.57
Rot. Bonds4

About 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 40886496) has the molecular formula C15H12BrClN2O2S2 and a molecular weight of 431.76 g/mol. Its IUPAC name is 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
PubChem CID40886496
Molecular FormulaC15H12BrClN2O2S2
Molecular Weight431.76 g/mol
Exact Mass429.92
IUPAC Name5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(Cl)c21
InChIInChI=1S/C15H12BrClN2O2S2/c1-21-8-7-19-13-9(17)3-2-4-10(13)23-15(19)18-14(20)11-5-6-12(16)22-11/h2-6H,7-8H2,1H3/b18-15-
InChIKeyXXKXVNXQQNZDBJ-SDXDJHTJSA-N
XLogP4.57
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 40886494
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
CID 7152970
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
2-bromo-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525701
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
2,6-dimethoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7153141
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41001431
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 40886496) is 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(Cl)c21.
What is the InChIKey of 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The InChIKey is XXKXVNXQQNZDBJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H12BrClN2O2S2/c1-21-8-7-19-13-9(17)3-2-4-10(13)23-15(19)18-14(20)11-5-6-12(16)22-11/h2-6H,7-8H2,1H3/b18-15-.
What are the key properties of 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 431.76 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 40886496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).