(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate

C17H14ClN3O4S2 — CID 17409263

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1
InChIInChI=1S/C17H14ClN3O4S2/c18-15-7-6-13(27(19,23)24)8-14(15)16(22)25-9-12-10-26-17(21-12)20-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)(H2,19,23,24)
InChIKeyMJABWNRETOFBPB-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.54
Rot. Bonds6

About (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate

(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate (PubChem CID 17409263) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate
PubChem CID17409263
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1
InChIInChI=1S/C17H14ClN3O4S2/c18-15-7-6-13(27(19,23)24)8-14(15)16(22)25-9-12-10-26-17(21-12)20-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)(H2,19,23,24)
InChIKeyMJABWNRETOFBPB-UHFFFAOYSA-N
XLogP3.54
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate (CID 17409263) is (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate is NS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(Nc3ccccc3)n2)c1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate?
The InChIKey is MJABWNRETOFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c18-15-7-6-13(27(19,23)24)8-14(15)16(22)25-9-12-10-26-17(21-12)20-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,20,21)(H2,19,23,24).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate?
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate has a molecular weight of 423.90 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 17409263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).