5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

C22H25ClN4O3S — CID 51067213

IUPAC5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCc1s/c(=N\C(=O)c2cccc(Cl)c2)n(Cc2ccc(C(=O)NCCN(C)C)o2)c1C
InChIInChI=1S/C22H25ClN4O3S/c1-14-15(2)31-22(25-20(28)16-6-5-7-17(23)12-16)27(14)13-18-8-9-19(30-18)21(29)24-10-11-26(3)4/h5-9,12H,10-11,13H2,1-4H3,(H,24,29)/b25-22-
InChIKeyHPXLUFWEMJQRLT-LVWGJNHUSA-N
MW460.99 g/mol
LogP3.49
Rot. Bonds7

About 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (PubChem CID 51067213) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
PubChem CID51067213
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCc1s/c(=N\C(=O)c2cccc(Cl)c2)n(Cc2ccc(C(=O)NCCN(C)C)o2)c1C
InChIInChI=1S/C22H25ClN4O3S/c1-14-15(2)31-22(25-20(28)16-6-5-7-17(23)12-16)27(14)13-18-8-9-19(30-18)21(29)24-10-11-26(3)4/h5-9,12H,10-11,13H2,1-4H3,(H,24,29)/b25-22-
InChIKeyHPXLUFWEMJQRLT-LVWGJNHUSA-N
XLogP3.49
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-5-[[2-(3-methoxybenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]furan-2-carboxamide
CID 51067211
N-[2-(dimethylamino)ethyl]-2-[[4,5-dimethyl-2-(3-methylbenzoyl)imino-1,3-thiazol-3-yl]methyl]benzamide
CID 83283014
5-[[2-(3-chlorobenzoyl)imino-4-methyl-1,3-thiazol-3-yl]methyl]-N-cyclopropylfuran-2-carboxamide
CID 46137217
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 46043592
N-[3-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 90488296
N-[4,5-dimethyl-3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 97413846
5-[[4-methyl-2-(3-methylbenzoyl)imino-1,3-thiazol-3-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 71958249
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]furan-2-carbohydrazide
CID 55213097
N-[2-(dimethylamino)ethyl]-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 46055967
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
CID 131843506
3-chloro-N-[3-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 46137185

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (CID 51067213) is 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is Cc1s/c(=N\C(=O)c2cccc(Cl)c2)n(Cc2ccc(C(=O)NCCN(C)C)o2)c1C.
What is the InChIKey of 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The InChIKey is HPXLUFWEMJQRLT-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-14-15(2)31-22(25-20(28)16-6-5-7-17(23)12-16)27(14)13-18-8-9-19(30-18)21(29)24-10-11-26(3)4/h5-9,12H,10-11,13H2,1-4H3,(H,24,29)/b25-22-.
What are the key properties of 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorobenzoyl)imino-4,5-dimethyl-1,3-thiazol-3-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 51067213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).