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

C22H23ClN2O2S — CID 126211698

IUPAC4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-4-5-14-27-19-12-8-17(9-13-19)21(26)24-22-25(3)20(15(2)28-22)16-6-10-18(23)11-7-16/h6-13H,4-5,14H2,1-3H3/b24-22-
InChIKeyNROHKQGUJYOFKS-GYHWCHFESA-N
MW414.96 g/mol
LogP5.64
Rot. Bonds6

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

4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 126211698) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID126211698
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C22H23ClN2O2S/c1-4-5-14-27-19-12-8-17(9-13-19)21(26)24-22-25(3)20(15(2)28-22)16-6-10-18(23)11-7-16/h6-13H,4-5,14H2,1-3H3/b24-22-
InChIKeyNROHKQGUJYOFKS-GYHWCHFESA-N
XLogP5.64
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 126212851
N-[4-(4-ethoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 3335593
3,4-dimethoxy-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 1021951
2,4-dichloro-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126209248
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]pyridine-3-carboxamide
CID 838621
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126204573

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide (CID 126211698) is 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc(C)c(-c3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is NROHKQGUJYOFKS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-4-5-14-27-19-12-8-17(9-13-19)21(26)24-22-25(3)20(15(2)28-22)16-6-10-18(23)11-7-16/h6-13H,4-5,14H2,1-3H3/b24-22-.
What are the key properties of 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 414.96 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 126211698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).