phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate

C19H17ClN2O4S2 — CID 10310272

IUPACphenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCC(=O)Oc2ccccc2)s1
InChIInChI=1S/C19H17ClN2O4S2/c1-13-16(20)8-5-9-17(13)28(24,25)22-19-21-12-15(27-19)10-11-18(23)26-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyGWNROBZWQQCOPR-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.44
Rot. Bonds7

About phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate

phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate (PubChem CID 10310272) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate
PubChem CID10310272
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Namephenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCC(=O)Oc2ccccc2)s1
InChIInChI=1S/C19H17ClN2O4S2/c1-13-16(20)8-5-9-17(13)28(24,25)22-19-21-12-15(27-19)10-11-18(23)26-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyGWNROBZWQQCOPR-UHFFFAOYSA-N
XLogP4.44
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate (CID 10310272) is phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCC(=O)Oc2ccccc2)s1.
What is the InChIKey of phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate?
The InChIKey is GWNROBZWQQCOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-13-16(20)8-5-9-17(13)28(24,25)22-19-21-12-15(27-19)10-11-18(23)26-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate?
phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate has a molecular weight of 436.94 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 10310272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).