N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

C25H19FN4O5S3 — CID 25036198

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C25H19FN4O5S3/c1-34-21-5-3-2-4-18(21)30-38(32,33)17-10-11-22-19(12-17)28-25(35-22)37-14-23(31)29-24-27-20(13-36-24)15-6-8-16(26)9-7-15/h2-13,30H,14H2,1H3,(H,27,29,31)
InChIKeyVCANSCFQCQORKR-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.63
Rot. Bonds9

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (PubChem CID 25036198) has the molecular formula C25H19FN4O5S3 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
PubChem CID25036198
Molecular FormulaC25H19FN4O5S3
Molecular Weight570.65 g/mol
Exact Mass570.05
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C25H19FN4O5S3/c1-34-21-5-3-2-4-18(21)30-38(32,33)17-10-11-22-19(12-17)28-25(35-22)37-14-23(31)29-24-27-20(13-36-24)15-6-8-16(26)9-7-15/h2-13,30H,14H2,1H3,(H,27,29,31)
InChIKeyVCANSCFQCQORKR-UHFFFAOYSA-N
XLogP5.63
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide (CID 25036198) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3nc(-c4ccc(F)cc4)cs3)nc2c1.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
The InChIKey is VCANSCFQCQORKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O5S3/c1-34-21-5-3-2-4-18(21)30-38(32,33)17-10-11-22-19(12-17)28-25(35-22)37-14-23(31)29-24-27-20(13-36-24)15-6-8-16(26)9-7-15/h2-13,30H,14H2,1H3,(H,27,29,31).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide has a molecular weight of 570.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 25036198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).