[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid

C28H22N6O5S2 — CID 87277522

IUPAC[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
SMILESCn1nccc1-c1cc(-c2cccc(CNC(=O)O)c2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C28H22N6O5S2/c1-34-24(9-10-32-34)23-15-20(19-4-2-3-18(13-19)17-31-28(35)36)5-7-26(23)39-25-8-6-22(14-21(25)16-29)41(37,38)33-27-30-11-12-40-27/h2-15,31H,17H2,1H3,(H,30,33)(H,35,36)
InChIKeyRRRHKTPLSLCXRT-UHFFFAOYSA-N
MW586.66 g/mol
LogP5.44
Rot. Bonds9

About [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid

[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid (PubChem CID 87277522) has the molecular formula C28H22N6O5S2 and a molecular weight of 586.66 g/mol. Its IUPAC name is [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
PubChem CID87277522
Molecular FormulaC28H22N6O5S2
Molecular Weight586.66 g/mol
Exact Mass586.11
IUPAC Name[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
SMILESCn1nccc1-c1cc(-c2cccc(CNC(=O)O)c2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C28H22N6O5S2/c1-34-24(9-10-32-34)23-15-20(19-4-2-3-18(13-19)17-31-28(35)36)5-7-26(23)39-25-8-6-22(14-21(25)16-29)41(37,38)33-27-30-11-12-40-27/h2-15,31H,17H2,1H3,(H,30,33)(H,35,36)
InChIKeyRRRHKTPLSLCXRT-UHFFFAOYSA-N
XLogP5.44
TPSA159.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid (CID 87277522) is [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid is Cn1nccc1-c1cc(-c2cccc(CNC(=O)O)c2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid?
The InChIKey is RRRHKTPLSLCXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O5S2/c1-34-24(9-10-32-34)23-15-20(19-4-2-3-18(13-19)17-31-28(35)36)5-7-26(23)39-25-8-6-22(14-21(25)16-29)41(37,38)33-27-30-11-12-40-27/h2-15,31H,17H2,1H3,(H,30,33)(H,35,36).
What are the key properties of [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid?
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid has a molecular weight of 586.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 87277522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).