4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole

C24H21N3O4S2 — CID 175020993

IUPAC4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
SMILESCOc1ccc(-c2csc(NC(=O)c3ccccc3N(c3ccc(C)cc3)S(=O)O)n2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-16-7-11-18(12-8-16)27(33(29)30)22-6-4-3-5-20(22)23(28)26-24-25-21(15-32-24)17-9-13-19(31-2)14-10-17/h3-15H,1-2H3,(H,29,30)(H,25,26,28)
InChIKeyVJKKRDWUGLNUBH-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.65
Rot. Bonds7

About 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole

4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole (PubChem CID 175020993) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
PubChem CID175020993
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole
SMILESCOc1ccc(-c2csc(NC(=O)c3ccccc3N(c3ccc(C)cc3)S(=O)O)n2)cc1
InChIInChI=1S/C24H21N3O4S2/c1-16-7-11-18(12-8-16)27(33(29)30)22-6-4-3-5-20(22)23(28)26-24-25-21(15-32-24)17-9-13-19(31-2)14-10-17/h3-15H,1-2H3,(H,29,30)(H,25,26,28)
InChIKeyVJKKRDWUGLNUBH-UHFFFAOYSA-N
XLogP5.65
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-4-pyridin-3-yl-1,3-thiazole
CID 175020667
2,5-dimethoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848687
2-methoxy-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4530772
2,5-dimethoxy-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16848702
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 868787
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2-[[2-(4-fluoro-N-sulfinatoanilino)benzoyl]amino]-4-methyl-1,3-thiazole
CID 175018570
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
methane;4-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 158194768
3-(4-methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 139050491
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole?
The IUPAC name of 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole (CID 175020993) is 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole is COc1ccc(-c2csc(NC(=O)c3ccccc3N(c3ccc(C)cc3)S(=O)O)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole?
The InChIKey is VJKKRDWUGLNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-16-7-11-18(12-8-16)27(33(29)30)22-6-4-3-5-20(22)23(28)26-24-25-21(15-32-24)17-9-13-19(31-2)14-10-17/h3-15H,1-2H3,(H,29,30)(H,25,26,28).
What are the key properties of 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole?
4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole has a molecular weight of 479.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[[2-(4-methyl-N-sulfinoanilino)benzoyl]amino]-1,3-thiazole is sourced from PubChem (CID 175020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).