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

C17H15BrN2O2S2 — CID 55921210

IUPAC4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)c3c(C)oc(C)c3Br)cc2)n1
InChIInChI=1S/C17H15BrN2O2S2/c1-9-8-23-17(19-9)24-13-6-4-12(5-7-13)20-16(21)14-10(2)22-11(3)15(14)18/h4-8H,1-3H3,(H,20,21)
InChIKeyLIPNKNZJLPBSQM-UHFFFAOYSA-N
MW423.36 g/mol
LogP5.83
Rot. Bonds4

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

4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide (PubChem CID 55921210) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide
PubChem CID55921210
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)c3c(C)oc(C)c3Br)cc2)n1
InChIInChI=1S/C17H15BrN2O2S2/c1-9-8-23-17(19-9)24-13-6-4-12(5-7-13)20-16(21)14-10(2)22-11(3)15(14)18/h4-8H,1-3H3,(H,20,21)
InChIKeyLIPNKNZJLPBSQM-UHFFFAOYSA-N
XLogP5.83
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide?
The IUPAC name of 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide (CID 55921210) is 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide.
What is the SMILES notation for 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide?
The canonical SMILES for 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide is Cc1csc(Sc2ccc(NC(=O)c3c(C)oc(C)c3Br)cc2)n1.
What is the InChIKey of 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide?
The InChIKey is LIPNKNZJLPBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c1-9-8-23-17(19-9)24-13-6-4-12(5-7-13)20-16(21)14-10(2)22-11(3)15(14)18/h4-8H,1-3H3,(H,20,21).
What are the key properties of 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide?
4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]furan-3-carboxamide is sourced from PubChem (CID 55921210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).