5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide

C10H5BrClN3O4S2 — CID 75395458

IUPAC5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3nccs3)c(Cl)c2o1
InChIInChI=1S/C10H5BrClN3O4S2/c11-4-3-5-7(19-10(16)14-5)6(12)8(4)21(17,18)15-9-13-1-2-20-9/h1-3H,(H,13,15)(H,14,16)
InChIKeyLABVQSRQVYAYSV-UHFFFAOYSA-N
MW410.66 g/mol
LogP2.79
Rot. Bonds3

About 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide

5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 75395458) has the molecular formula C10H5BrClN3O4S2 and a molecular weight of 410.66 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID75395458
Molecular FormulaC10H5BrClN3O4S2
Molecular Weight410.66 g/mol
Exact Mass408.86
IUPAC Name5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3nccs3)c(Cl)c2o1
InChIInChI=1S/C10H5BrClN3O4S2/c11-4-3-5-7(19-10(16)14-5)6(12)8(4)21(17,18)15-9-13-1-2-20-9/h1-3H,(H,13,15)(H,14,16)
InChIKeyLABVQSRQVYAYSV-UHFFFAOYSA-N
XLogP2.79
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide (CID 75395458) is 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3nccs3)c(Cl)c2o1.
What is the InChIKey of 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is LABVQSRQVYAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClN3O4S2/c11-4-3-5-7(19-10(16)14-5)6(12)8(4)21(17,18)15-9-13-1-2-20-9/h1-3H,(H,13,15)(H,14,16).
What are the key properties of 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide?
5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 410.66 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 75395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).