N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

C17H19ClN2O4S — CID 68623405

IUPACN-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOCCn1c(C)c(C(C)=O)s/c1=N\C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H19ClN2O4S/c1-10-15(11(2)21)25-17(20(10)7-8-23-3)19-16(22)13-9-12(18)5-6-14(13)24-4/h5-6,9H,7-8H2,1-4H3/b19-17-
InChIKeyWCNPIZOWCQXFPR-ZPHPHTNESA-N
MW382.87 g/mol
LogP3.11
Rot. Bonds6

About N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 68623405) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID68623405
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC NameN-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOCCn1c(C)c(C(C)=O)s/c1=N\C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C17H19ClN2O4S/c1-10-15(11(2)21)25-17(20(10)7-8-23-3)19-16(22)13-9-12(18)5-6-14(13)24-4/h5-6,9H,7-8H2,1-4H3/b19-17-
InChIKeyWCNPIZOWCQXFPR-ZPHPHTNESA-N
XLogP3.11
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
2,5-dichloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048204
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
N-[2-tert-butyl-4-(methoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173807
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912988
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
2,5-dichloro-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3330674
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 4658804

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (CID 68623405) is N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is COCCn1c(C)c(C(C)=O)s/c1=N\C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is WCNPIZOWCQXFPR-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-10-15(11(2)21)25-17(20(10)7-8-23-3)19-16(22)13-9-12(18)5-6-14(13)24-4/h5-6,9H,7-8H2,1-4H3/b19-17-.
What are the key properties of N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 382.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 68623405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).