[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C20H19AsN4O3S3 — CID 173122790

IUPAC[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCc1nnc([AsH]C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3ccccc3)n2)s1
InChIInChI=1S/C20H19AsN4O3S3/c1-13-23-24-20(30-13)21-17(11-14-7-9-16(10-8-14)25-31(26,27)28)18-12-29-19(22-18)15-5-3-2-4-6-15/h2-10,12,17,21,25H,11H2,1H3,(H,26,27,28)
InChIKeyAJCLLMOFYOTVDI-UHFFFAOYSA-N
MW534.52 g/mol
LogP3.23
Rot. Bonds8

About [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 173122790) has the molecular formula C20H19AsN4O3S3 and a molecular weight of 534.52 g/mol. Its IUPAC name is [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
PubChem CID173122790
Molecular FormulaC20H19AsN4O3S3
Molecular Weight534.52 g/mol
Exact Mass533.98
IUPAC Name[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCc1nnc([AsH]C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3ccccc3)n2)s1
InChIInChI=1S/C20H19AsN4O3S3/c1-13-23-24-20(30-13)21-17(11-14-7-9-16(10-8-14)25-31(26,27)28)18-12-29-19(22-18)15-5-3-2-4-6-15/h2-10,12,17,21,25H,11H2,1H3,(H,26,27,28)
InChIKeyAJCLLMOFYOTVDI-UHFFFAOYSA-N
XLogP3.23
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 152946099
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
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[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
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[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
CID 71225551
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CID 175296273
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CID 139445200
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 166065515
[(2S)-1-[[(1S)-1-[2-(3-methyl-2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[4-(sulfoamino)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
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[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
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[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid
CID 24857293

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 173122790) is [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is Cc1nnc([AsH]C(Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3ccccc3)n2)s1.
What is the InChIKey of [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is AJCLLMOFYOTVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19AsN4O3S3/c1-13-23-24-20(30-13)21-17(11-14-7-9-16(10-8-14)25-31(26,27)28)18-12-29-19(22-18)15-5-3-2-4-6-15/h2-10,12,17,21,25H,11H2,1H3,(H,26,27,28).
What are the key properties of [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 534.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)arsanyl]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 173122790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).