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

C27H24N4O3S2 — CID 137463555

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2sc(NC(=O)Cc3ccc4nc(N)sc4c3)nc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H24N4O3S2/c1-15-4-7-17(8-5-15)24-25(18-9-11-20(33-2)21(14-18)34-3)36-27(31-24)30-23(32)13-16-6-10-19-22(12-16)35-26(28)29-19/h4-12,14H,13H2,1-3H3,(H2,28,29)(H,30,31,32)
InChIKeyBGIRAPYJDADKQU-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.18
Rot. Bonds7

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

2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 137463555) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID137463555
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(-c2sc(NC(=O)Cc3ccc4nc(N)sc4c3)nc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H24N4O3S2/c1-15-4-7-17(8-5-15)24-25(18-9-11-20(33-2)21(14-18)34-3)36-27(31-24)30-23(32)13-16-6-10-19-22(12-16)35-26(28)29-19/h4-12,14H,13H2,1-3H3,(H2,28,29)(H,30,31,32)
InChIKeyBGIRAPYJDADKQU-UHFFFAOYSA-N
XLogP6.18
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2448233
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
CID 74223661
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 137463863
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848017
2-(3,4-dimethoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7831958
2-(3,4-dimethoxyphenyl)-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 26691272
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-[2-(ethoxymethoxy)-4-methylphenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 149413902
1-(2-amino-1,3-benzothiazol-6-yl)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-one
CID 148516350
ethyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16848085
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-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 110522633

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 137463555) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2sc(NC(=O)Cc3ccc4nc(N)sc4c3)nc2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is BGIRAPYJDADKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-15-4-7-17(8-5-15)24-25(18-9-11-20(33-2)21(14-18)34-3)36-27(31-24)30-23(32)13-16-6-10-19-22(12-16)35-26(28)29-19/h4-12,14H,13H2,1-3H3,(H2,28,29)(H,30,31,32).
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 516.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 137463555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).