3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole

C16H11ClN3O4S2- — CID 68770228

IUPAC3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
SMILESO=C(O)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C16H12ClN3O4S2/c17-11-6-7-14(12(9-11)16(21)22)20(26(23)24)15-13(18-25-19-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H,23,24)/p-1
InChIKeyPCWLJMJKCAQKTE-UHFFFAOYSA-M
MW408.87 g/mol
LogP3.41
Rot. Bonds6

About 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole

3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole (PubChem CID 68770228) has the molecular formula C16H11ClN3O4S2- and a molecular weight of 408.87 g/mol. Its IUPAC name is 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
PubChem CID68770228
Molecular FormulaC16H11ClN3O4S2-
Molecular Weight408.87 g/mol
Exact Mass407.99
IUPAC Name3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
SMILESO=C(O)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C16H12ClN3O4S2/c17-11-6-7-14(12(9-11)16(21)22)20(26(23)24)15-13(18-25-19-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H,23,24)/p-1
InChIKeyPCWLJMJKCAQKTE-UHFFFAOYSA-M
XLogP3.41
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.41
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-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91214921
3-benzyl-4-[5-chloro-2-[2-(4-chlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91431955
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91006017
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68774334
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[4-chloro-2-[2-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91006018
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole (CID 68770228) is 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole is O=C(O)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole?
The InChIKey is PCWLJMJKCAQKTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClN3O4S2/c17-11-6-7-14(12(9-11)16(21)22)20(26(23)24)15-13(18-25-19-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H,23,24)/p-1.
What are the key properties of 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole?
3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole has a molecular weight of 408.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole is sourced from PubChem (CID 68770228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).