N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C16H15BrN2O4S2 — CID 55852544

IUPACN-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCc3ccc(Br)s3)cc2S1(=O)=O
InChIInChI=1S/C16H15BrN2O4S2/c1-9(2)19-16(21)12-5-3-10(7-13(12)25(19,22)23)15(20)18-8-11-4-6-14(17)24-11/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyLZZFOPLRRDCJCN-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.99
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55852544) has the molecular formula C16H15BrN2O4S2 and a molecular weight of 443.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID55852544
Molecular FormulaC16H15BrN2O4S2
Molecular Weight443.34 g/mol
Exact Mass441.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCc3ccc(Br)s3)cc2S1(=O)=O
InChIInChI=1S/C16H15BrN2O4S2/c1-9(2)19-16(21)12-5-3-10(7-13(12)25(19,22)23)15(20)18-8-11-4-6-14(17)24-11/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyLZZFOPLRRDCJCN-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55852544) is N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCc3ccc(Br)s3)cc2S1(=O)=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is LZZFOPLRRDCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4S2/c1-9(2)19-16(21)12-5-3-10(7-13(12)25(19,22)23)15(20)18-8-11-4-6-14(17)24-11/h3-7,9H,8H2,1-2H3,(H,18,20).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 443.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55852544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).