3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole

C21H17N3O4S2 — CID 68831854

IUPAC3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
SMILESCOC(=O)c1cc2ccccc2cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C21H17N3O4S2/c1-28-21(25)17-12-15-9-5-6-10-16(15)13-19(17)24(30(26)27)20-18(22-29-23-20)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyXHIPZTKRWOQAPN-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.34
Rot. Bonds6

About 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole

3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole (PubChem CID 68831854) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
PubChem CID68831854
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
SMILESCOC(=O)c1cc2ccccc2cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C21H17N3O4S2/c1-28-21(25)17-12-15-9-5-6-10-16(15)13-19(17)24(30(26)27)20-18(22-29-23-20)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,26,27)
InChIKeyXHIPZTKRWOQAPN-UHFFFAOYSA-N
XLogP4.34
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
4-benzyl-1,2,5-thiadiazole-3-carboxylic acid
CID 66998022
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
methyl 3-[(2-phenylmethoxyacetyl)amino]naphthalene-2-carboxylate
CID 55784858
1-amino-2-benzyl-4-[3-methoxycarbonyl-4-(4-methyl-N-sulfinatoanilino)phenoxy]benzene
CID 68671363
methyl 6-benzyl-4-oxopyran-3-carboxylate
CID 54671421
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 5-benzyl-1,2-oxazole-4-carboxylate
CID 14787243

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole (CID 68831854) is 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole is COC(=O)c1cc2ccccc2cc1N(c1nsnc1Cc1ccccc1)S(=O)O.
What is the InChIKey of 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole?
The InChIKey is XHIPZTKRWOQAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-28-21(25)17-12-15-9-5-6-10-16(15)13-19(17)24(30(26)27)20-18(22-29-23-20)11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,26,27).
What are the key properties of 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole?
3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole has a molecular weight of 439.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole is sourced from PubChem (CID 68831854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).