5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide

C12H6BrF3N2O3S3 — CID 53470438

IUPAC5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(Br)s1
InChIInChI=1S/C12H6BrF3N2O3S3/c13-9-3-4-10(23-9)24(19,20)18-11-17-7-2-1-6(5-8(7)22-11)21-12(14,15)16/h1-5H,(H,17,18)
InChIKeyQMXCCHIWUJZZAH-UHFFFAOYSA-N
MW459.29 g/mol
LogP4.82
Rot. Bonds4

About 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide

5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide (PubChem CID 53470438) has the molecular formula C12H6BrF3N2O3S3 and a molecular weight of 459.29 g/mol. Its IUPAC name is 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide
PubChem CID53470438
Molecular FormulaC12H6BrF3N2O3S3
Molecular Weight459.29 g/mol
Exact Mass457.87
IUPAC Name5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(Br)s1
InChIInChI=1S/C12H6BrF3N2O3S3/c13-9-3-4-10(23-9)24(19,20)18-11-17-7-2-1-6(5-8(7)22-11)21-12(14,15)16/h1-5H,(H,17,18)
InChIKeyQMXCCHIWUJZZAH-UHFFFAOYSA-N
XLogP4.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 16934156
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25040309
2-[[2-(methanesulfonamido)acetyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122656861
3-(methanesulfonamido)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 35994079
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 22430630
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide (CID 53470438) is 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide?
The InChIKey is QMXCCHIWUJZZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O3S3/c13-9-3-4-10(23-9)24(19,20)18-11-17-7-2-1-6(5-8(7)22-11)21-12(14,15)16/h1-5H,(H,17,18).
What are the key properties of 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide?
5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide has a molecular weight of 459.29 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 53470438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).