N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide

C17H16N2O4S3 — CID 86944554

IUPACN-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)c3ccc(S(C)(=O)=O)o3)c(C)c2)n1
InChIInChI=1S/C17H16N2O4S3/c1-10-8-12(25-17-18-11(2)9-24-17)4-5-13(10)19-16(20)14-6-7-15(23-14)26(3,21)22/h4-9H,1-3H3,(H,19,20)
InChIKeyVZKYOROXUOGURF-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.16
Rot. Bonds5

About N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide

N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide (PubChem CID 86944554) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide
PubChem CID86944554
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC NameN-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)c3ccc(S(C)(=O)=O)o3)c(C)c2)n1
InChIInChI=1S/C17H16N2O4S3/c1-10-8-12(25-17-18-11(2)9-24-17)4-5-13(10)19-16(20)14-6-7-15(23-14)26(3,21)22/h4-9H,1-3H3,(H,19,20)
InChIKeyVZKYOROXUOGURF-UHFFFAOYSA-N
XLogP4.16
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide (CID 86944554) is N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide is Cc1csc(Sc2ccc(NC(=O)c3ccc(S(C)(=O)=O)o3)c(C)c2)n1.
What is the InChIKey of N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide?
The InChIKey is VZKYOROXUOGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c1-10-8-12(25-17-18-11(2)9-24-17)4-5-13(10)19-16(20)14-6-7-15(23-14)26(3,21)22/h4-9H,1-3H3,(H,19,20).
What are the key properties of N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide?
N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-methylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 86944554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).