1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione

C22H20ClN5O5S — CID 130278236

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H](O)CO
InChIInChI=1S/C22H20ClN5O5S/c23-15-3-1-14(2-4-15)11-27-19(26-20(31)28(22(27)32)12-17(30)13-29)25-16-5-7-18(8-6-16)33-21-24-9-10-34-21/h1-10,17,29-30H,11-13H2,(H,25,26,31)/t17-/m0/s1
InChIKeyPZRKMRIWIVOXDQ-KRWDZBQOSA-N
MW501.95 g/mol
LogP2.45
Rot. Bonds9

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

1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione (PubChem CID 130278236) has the molecular formula C22H20ClN5O5S and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
PubChem CID130278236
Molecular FormulaC22H20ClN5O5S
Molecular Weight501.95 g/mol
Exact Mass501.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione
SMILESO=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H](O)CO
InChIInChI=1S/C22H20ClN5O5S/c23-15-3-1-14(2-4-15)11-27-19(26-20(31)28(22(27)32)12-17(30)13-29)25-16-5-7-18(8-6-16)33-21-24-9-10-34-21/h1-10,17,29-30H,11-13H2,(H,25,26,31)/t17-/m0/s1
InChIKeyPZRKMRIWIVOXDQ-KRWDZBQOSA-N
XLogP2.45
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione (CID 130278236) is 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione is O=c1nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1C[C@H](O)CO.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is PZRKMRIWIVOXDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClN5O5S/c23-15-3-1-14(2-4-15)11-27-19(26-20(31)28(22(27)32)12-17(30)13-29)25-16-5-7-18(8-6-16)33-21-24-9-10-34-21/h1-10,17,29-30H,11-13H2,(H,25,26,31)/t17-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 501.95 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2S)-2,3-dihydroxypropyl]-6-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).