2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide

C13H7Cl3N2O2S3 — CID 1488444

IUPAC2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H7Cl3N2O2S3/c14-7-1-2-8(15)11(5-7)23(19,20)18-13-17-10(6-22-13)12-9(16)3-4-21-12/h1-6H,(H,17,18)
InChIKeyXZCBMBTUYMYVPQ-UHFFFAOYSA-N
MW425.77 g/mol
LogP5.63
Rot. Bonds4

About 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide

2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 1488444) has the molecular formula C13H7Cl3N2O2S3 and a molecular weight of 425.77 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID1488444
Molecular FormulaC13H7Cl3N2O2S3
Molecular Weight425.77 g/mol
Exact Mass423.87
IUPAC Name2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H7Cl3N2O2S3/c14-7-1-2-8(15)11(5-7)23(19,20)18-13-17-10(6-22-13)12-9(16)3-4-21-12/h1-6H,(H,17,18)
InChIKeyXZCBMBTUYMYVPQ-UHFFFAOYSA-N
XLogP5.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 1488444) is 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is XZCBMBTUYMYVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N2O2S3/c14-7-1-2-8(15)11(5-7)23(19,20)18-13-17-10(6-22-13)12-9(16)3-4-21-12/h1-6H,(H,17,18).
What are the key properties of 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 425.77 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 1488444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).