N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide

C21H19N3OS3 — CID 4858943

IUPACN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3s2)cs1
InChIInChI=1S/C21H19N3OS3/c1-13-8-9-17(10-14(13)2)24(15(3)25)20-22-16(11-26-20)12-27-21-23-18-6-4-5-7-19(18)28-21/h4-11H,12H2,1-3H3
InChIKeySCTJOGWBOHISEK-UHFFFAOYSA-N
MW425.60 g/mol
LogP6.35
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide

N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4858943) has the molecular formula C21H19N3OS3 and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID4858943
Molecular FormulaC21H19N3OS3
Molecular Weight425.60 g/mol
Exact Mass425.07
IUPAC NameN-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3s2)cs1
InChIInChI=1S/C21H19N3OS3/c1-13-8-9-17(10-14(13)2)24(15(3)25)20-22-16(11-26-20)12-27-21-23-18-6-4-5-7-19(18)28-21/h4-11H,12H2,1-3H3
InChIKeySCTJOGWBOHISEK-UHFFFAOYSA-N
XLogP6.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4858914
N-(3,4-dimethylphenyl)-N-[4-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 4859048
N-(3,4-dimethylphenyl)-N-[4-[(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 41032769
N-[4-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 55665024
N-(4-methylphenyl)-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 119041182
N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112784383
N-[4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 41231141
N-(3,4-dimethylphenyl)-N-[4-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 78759435
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
N-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4825395
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide (CID 4858943) is N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nc3ccccc3s2)cs1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is SCTJOGWBOHISEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS3/c1-13-8-9-17(10-14(13)2)24(15(3)25)20-22-16(11-26-20)12-27-21-23-18-6-4-5-7-19(18)28-21/h4-11H,12H2,1-3H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide?
N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 425.60 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4858943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).