2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide

C21H21N3O4S2 — CID 24628673

IUPAC2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(C)cs2)cc1OC
InChIInChI=1S/C21H21N3O4S2/c1-13-11-30-21(22-13)24-20(26)15-6-4-5-7-18(15)29-12-19(25)23-14-8-9-16(27-2)17(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXAHLOOVCKGMGBP-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.45
Rot. Bonds8

About 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 24628673) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID24628673
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(C)cs2)cc1OC
InChIInChI=1S/C21H21N3O4S2/c1-13-11-30-21(22-13)24-20(26)15-6-4-5-7-18(15)29-12-19(25)23-14-8-9-16(27-2)17(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXAHLOOVCKGMGBP-UHFFFAOYSA-N
XLogP4.45
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24648209
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628595
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 29358100
3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)naphthalene-2-carboxamide
CID 2551174
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
N-(3,4-dimethoxyphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 51246259
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 19318169

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 24628673) is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(C)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is XAHLOOVCKGMGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-13-11-30-21(22-13)24-20(26)15-6-4-5-7-18(15)29-12-19(25)23-14-8-9-16(27-2)17(10-14)28-3/h4-11H,12H2,1-3H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 24628673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).