3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid

C17H15ClN2O5S2 — CID 87498777

IUPAC3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCc2ccoc2C(=O)O)s1
InChIInChI=1S/C17H15ClN2O5S2/c1-10-13(18)3-2-4-14(10)27(23,24)20-17-19-9-12(26-17)6-5-11-7-8-25-15(11)16(21)22/h2-4,7-9H,5-6H2,1H3,(H,19,20)(H,21,22)
InChIKeyCWNGFTFABMEYRG-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.98
Rot. Bonds7

About 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid

3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid (PubChem CID 87498777) has the molecular formula C17H15ClN2O5S2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid
PubChem CID87498777
Molecular FormulaC17H15ClN2O5S2
Molecular Weight426.90 g/mol
Exact Mass426.01
IUPAC Name3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCc2ccoc2C(=O)O)s1
InChIInChI=1S/C17H15ClN2O5S2/c1-10-13(18)3-2-4-14(10)27(23,24)20-17-19-9-12(26-17)6-5-11-7-8-25-15(11)16(21)22/h2-4,7-9H,5-6H2,1H3,(H,19,20)(H,21,22)
InChIKeyCWNGFTFABMEYRG-UHFFFAOYSA-N
XLogP3.98
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid (CID 87498777) is 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CCc2ccoc2C(=O)O)s1.
What is the InChIKey of 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid?
The InChIKey is CWNGFTFABMEYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S2/c1-10-13(18)3-2-4-14(10)27(23,24)20-17-19-9-12(26-17)6-5-11-7-8-25-15(11)16(21)22/h2-4,7-9H,5-6H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid?
3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid has a molecular weight of 426.90 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-5-yl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 87498777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).