3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C21H21N3O4S2 — CID 41230290

IUPAC3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(SC)c3)cs2)cc1OC
InChIInChI=1S/C21H21N3O4S2/c1-27-17-8-7-13(9-18(17)28-2)20(26)24-21-23-15(12-30-21)11-19(25)22-14-5-4-6-16(10-14)29-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyGICSMWVPADGJLF-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.32
Rot. Bonds8

About 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 41230290) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID41230290
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(SC)c3)cs2)cc1OC
InChIInChI=1S/C21H21N3O4S2/c1-27-17-8-7-13(9-18(17)28-2)20(26)24-21-23-15(12-30-21)11-19(25)22-14-5-4-6-16(10-14)29-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyGICSMWVPADGJLF-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568007
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568020
N-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568011
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989
3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18567995
3,4-dimethoxy-N-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18567997
3,4-dimethoxy-N-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568006
3,4-dimethoxy-N-[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41226185
N-[4-[2-(3-methoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 121032647
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 26045727
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18899438
3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899449

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 41230290) is 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(SC)c3)cs2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is GICSMWVPADGJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-27-17-8-7-13(9-18(17)28-2)20(26)24-21-23-15(12-30-21)11-19(25)22-14-5-4-6-16(10-14)29-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,26).
What are the key properties of 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 41230290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).