2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid

C25H20BrIN4O5S2 — CID 68772071

IUPAC2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid
SMILESO=C(NC(Cc1cccc(Br)c1)C(=O)O)c1ccc(I)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C25H20BrIN4O5S2/c26-17-8-4-7-16(11-17)13-21(25(33)34)28-24(32)19-10-9-18(27)14-22(19)31(38(35)36)23-20(29-37-30-23)12-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2,(H,28,32)(H,33,34)(H,35,36)
InChIKeyHHAFAOVJWVCOLE-UHFFFAOYSA-N
MW727.40 g/mol
LogP5.20
Rot. Bonds10

About 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid

2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid (PubChem CID 68772071) has the molecular formula C25H20BrIN4O5S2 and a molecular weight of 727.40 g/mol. Its IUPAC name is 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid
PubChem CID68772071
Molecular FormulaC25H20BrIN4O5S2
Molecular Weight727.40 g/mol
Exact Mass725.91
IUPAC Name2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid
SMILESO=C(NC(Cc1cccc(Br)c1)C(=O)O)c1ccc(I)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
InChIInChI=1S/C25H20BrIN4O5S2/c26-17-8-4-7-16(11-17)13-21(25(33)34)28-24(32)19-10-9-18(27)14-22(19)31(38(35)36)23-20(29-37-30-23)12-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2,(H,28,32)(H,33,34)(H,35,36)
InChIKeyHHAFAOVJWVCOLE-UHFFFAOYSA-N
XLogP5.20
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.40
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522
3-[2-[[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 68770820
3-benzyl-4-[2-[1-(4-fluorophenyl)ethylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91339098
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
3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68770896
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68772428
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid (CID 68772071) is 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid is O=C(NC(Cc1cccc(Br)c1)C(=O)O)c1ccc(I)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.
What is the InChIKey of 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid?
The InChIKey is HHAFAOVJWVCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrIN4O5S2/c26-17-8-4-7-16(11-17)13-21(25(33)34)28-24(32)19-10-9-18(27)14-22(19)31(38(35)36)23-20(29-37-30-23)12-15-5-2-1-3-6-15/h1-11,14,21H,12-13H2,(H,28,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid?
2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid has a molecular weight of 727.40 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)-sulfinoamino]-4-iodobenzoyl]amino]-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 68772071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).