2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H21N5O3S2 — CID 149413902

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOCOc1cc(C)ccc1-c1nnc(NC(=O)Cc2ccc3nc(N)sc3c2)s1
InChIInChI=1S/C21H21N5O3S2/c1-3-28-11-29-16-8-12(2)4-6-14(16)19-25-26-21(31-19)24-18(27)10-13-5-7-15-17(9-13)30-20(22)23-15/h4-9H,3,10-11H2,1-2H3,(H2,22,23)(H,24,26,27)
InChIKeyYRULKMIRNIZJKU-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.26
Rot. Bonds8

About 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 149413902) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID149413902
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOCOc1cc(C)ccc1-c1nnc(NC(=O)Cc2ccc3nc(N)sc3c2)s1
InChIInChI=1S/C21H21N5O3S2/c1-3-28-11-29-16-8-12(2)4-6-14(16)19-25-26-21(31-19)24-18(27)10-13-5-7-15-17(9-13)30-20(22)23-15/h4-9H,3,10-11H2,1-2H3,(H2,22,23)(H,24,26,27)
InChIKeyYRULKMIRNIZJKU-UHFFFAOYSA-N
XLogP4.26
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 159143364
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 137463863
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 137463555
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110522643
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 110522633
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 91239635
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
ethyl 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylate
CID 163213897
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
2-(ethoxymethoxy)-4-methylaniline
CID 65365090

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 149413902) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide is CCOCOc1cc(C)ccc1-c1nnc(NC(=O)Cc2ccc3nc(N)sc3c2)s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YRULKMIRNIZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-3-28-11-29-16-8-12(2)4-6-14(16)19-25-26-21(31-19)24-18(27)10-13-5-7-15-17(9-13)30-20(22)23-15/h4-9H,3,10-11H2,1-2H3,(H2,22,23)(H,24,26,27).
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 455.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 149413902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).