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

C16H13ClN2O2S — CID 838623

IUPACN-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide
SMILESCc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-10-14(11-5-7-12(17)8-6-11)19(2)16(22-10)18-15(20)13-4-3-9-21-13/h3-9H,1-2H3/b18-16-
InChIKeyHLDNTBDDSZYDMO-VLGSPTGOSA-N
MW332.81 g/mol
LogP4.05
Rot. Bonds2

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

N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide (PubChem CID 838623) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide
PubChem CID838623
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC NameN-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide
SMILESCc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-10-14(11-5-7-12(17)8-6-11)19(2)16(22-10)18-15(20)13-4-3-9-21-13/h3-9H,1-2H3/b18-16-
InChIKeyHLDNTBDDSZYDMO-VLGSPTGOSA-N
XLogP4.05
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.05
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-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide (CID 838623) is N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide is Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide?
The InChIKey is HLDNTBDDSZYDMO-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-10-14(11-5-7-12(17)8-6-11)19(2)16(22-10)18-15(20)13-4-3-9-21-13/h3-9H,1-2H3/b18-16-.
What are the key properties of N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide?
N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide has a molecular weight of 332.81 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]furan-2-carboxamide is sourced from PubChem (CID 838623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).