N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide

C16H14ClN3O2S — CID 10315697

IUPACN-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccco1
InChIInChI=1S/C16H14ClN3O2S/c1-2-20-13(11-5-7-12(17)8-6-11)10-23-16(20)19-18-15(21)14-4-3-9-22-14/h3-10H,2H2,1H3,(H,18,21)/b19-16+
InChIKeyLVBUWDKOKYPZAE-KNTRCKAVSA-N
MW347.83 g/mol
LogP3.73
Rot. Bonds4

About N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide

N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide (PubChem CID 10315697) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide
PubChem CID10315697
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide
SMILESCCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccco1
InChIInChI=1S/C16H14ClN3O2S/c1-2-20-13(11-5-7-12(17)8-6-11)10-23-16(20)19-18-15(21)14-4-3-9-22-14/h3-10H,2H2,1H3,(H,18,21)/b19-16+
InChIKeyLVBUWDKOKYPZAE-KNTRCKAVSA-N
XLogP3.73
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide?
The IUPAC name of N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide (CID 10315697) is N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide is CCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccco1.
What is the InChIKey of N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide?
The InChIKey is LVBUWDKOKYPZAE-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-2-20-13(11-5-7-12(17)8-6-11)10-23-16(20)19-18-15(21)14-4-3-9-22-14/h3-10H,2H2,1H3,(H,18,21)/b19-16+.
What are the key properties of N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide?
N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide has a molecular weight of 347.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide is sourced from PubChem (CID 10315697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).