5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C14H11BrN2OS2 — CID 5103794

IUPAC5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2C
InChIInChI=1S/C14H11BrN2OS2/c1-8-3-4-9-11(7-8)20-14(17(9)2)16-13(18)10-5-6-12(15)19-10/h3-7H,1-2H3/b16-14-
InChIKeyRLKABFYXVQRLFL-PEZBUJJGSA-N
MW367.29 g/mol
LogP4.11
Rot. Bonds1

About 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 5103794) has the molecular formula C14H11BrN2OS2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID5103794
Molecular FormulaC14H11BrN2OS2
Molecular Weight367.29 g/mol
Exact Mass365.95
IUPAC Name5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2C
InChIInChI=1S/C14H11BrN2OS2/c1-8-3-4-9-11(7-8)20-14(17(9)2)16-13(18)10-5-6-12(15)19-10/h3-7H,1-2H3/b16-14-
InChIKeyRLKABFYXVQRLFL-PEZBUJJGSA-N
XLogP4.11
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113
5-chloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43983974
5-bromo-N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4611043
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3648697
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4154286
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4671206
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4199690
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565
5-bromo-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 3469949
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 5103794) is 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is Cc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Br)s1)n2C.
What is the InChIKey of 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is RLKABFYXVQRLFL-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H11BrN2OS2/c1-8-3-4-9-11(7-8)20-14(17(9)2)16-13(18)10-5-6-12(15)19-10/h3-7H,1-2H3/b16-14-.
What are the key properties of 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 367.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 5103794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).