N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide

C17H16N2O2S — CID 838622

IUPACN-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide
SMILESCc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-6-8-13(9-7-11)15-12(2)22-17(19(15)3)18-16(20)14-5-4-10-21-14/h4-10H,1-3H3/b18-17-
InChIKeyJSOONLWDVGTLNT-ZCXUNETKSA-N
MW312.39 g/mol
LogP3.70
Rot. Bonds2

About N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide

N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide (PubChem CID 838622) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide
PubChem CID838622
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide
SMILESCc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-6-8-13(9-7-11)15-12(2)22-17(19(15)3)18-16(20)14-5-4-10-21-14/h4-10H,1-3H3/b18-17-
InChIKeyJSOONLWDVGTLNT-ZCXUNETKSA-N
XLogP3.70
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The IUPAC name of N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide (CID 838622) is N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide.
What is the SMILES notation for N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The canonical SMILES for N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide is Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The InChIKey is JSOONLWDVGTLNT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-6-8-13(9-7-11)15-12(2)22-17(19(15)3)18-16(20)14-5-4-10-21-14/h4-10H,1-3H3/b18-17-.
What are the key properties of N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide?
N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide is sourced from PubChem (CID 838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).