N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide

C20H15Cl2N3O3S — CID 4615242

IUPACN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H15Cl2N3O3S/c1-3-8-25-16-6-5-14(23-12(2)26)10-18(16)29-20(25)24-19(27)11-28-17-7-4-13(21)9-15(17)22/h1,4-7,9-10H,8,11H2,2H3,(H,23,26)/b24-20-
InChIKeyIXCPABCSFAHJCI-GFMRDNFCSA-N
MW448.33 g/mol
LogP4.11
Rot. Bonds5

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 4615242) has the molecular formula C20H15Cl2N3O3S and a molecular weight of 448.33 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
PubChem CID4615242
Molecular FormulaC20H15Cl2N3O3S
Molecular Weight448.33 g/mol
Exact Mass447.02
IUPAC NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H15Cl2N3O3S/c1-3-8-25-16-6-5-14(23-12(2)26)10-18(16)29-20(25)24-19(27)11-28-17-7-4-13(21)9-15(17)22/h1,4-7,9-10H,8,11H2,2H3,(H,23,26)/b24-20-
InChIKeyIXCPABCSFAHJCI-GFMRDNFCSA-N
XLogP4.11
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3378240
2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4189118
2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40885965
2-(2,4-dichlorophenoxy)-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124805
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 3562327
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652
2-(2,4-dichlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 41092431
methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092427
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3397971

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide?
The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide (CID 4615242) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide is C#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is IXCPABCSFAHJCI-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3S/c1-3-8-25-16-6-5-14(23-12(2)26)10-18(16)29-20(25)24-19(27)11-28-17-7-4-13(21)9-15(17)22/h1,4-7,9-10H,8,11H2,2H3,(H,23,26)/b24-20-.
What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide?
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 448.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 4615242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).