1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione

C21H17ClN6O5S — CID 118945590

IUPAC1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3cnsn3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H]1COO1
InChIInChI=1S/C21H17ClN6O5S/c22-14-3-1-13(2-4-14)10-27-19(25-20(29)28(21(27)30)11-17-12-31-33-17)24-15-5-7-16(8-6-15)32-18-9-23-34-26-18/h1-9,17H,10-12H2,(H,24,25,29)/t17-/m0/s1
InChIKeyIJDJCVQPFSKXNN-KRWDZBQOSA-N
MW500.92 g/mol
LogP2.82
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 118945590) has the molecular formula C21H17ClN6O5S and a molecular weight of 500.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione
PubChem CID118945590
Molecular FormulaC21H17ClN6O5S
Molecular Weight500.92 g/mol
Exact Mass500.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3cnsn3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H]1COO1
InChIInChI=1S/C21H17ClN6O5S/c22-14-3-1-13(2-4-14)10-27-19(25-20(29)28(21(27)30)11-17-12-31-33-17)24-15-5-7-16(8-6-15)32-18-9-23-34-26-18/h1-9,17H,10-12H2,(H,24,25,29)/t17-/m0/s1
InChIKeyIJDJCVQPFSKXNN-KRWDZBQOSA-N
XLogP2.82
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione (CID 118945590) is 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3cnsn3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H]1COO1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is IJDJCVQPFSKXNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClN6O5S/c22-14-3-1-13(2-4-14)10-27-19(25-20(29)28(21(27)30)11-17-12-31-33-17)24-15-5-7-16(8-6-15)32-18-9-23-34-26-18/h1-9,17H,10-12H2,(H,24,25,29)/t17-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 500.92 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[(3S)-dioxetan-3-yl]methyl]-6-[4-(1,2,5-thiadiazol-3-yloxy)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).