1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea

C19H19ClN4O3S — CID 135611163

IUPAC1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(CN2N=C(c3cc(Cl)ccc3O)CSC2=O)c1
InChIInChI=1S/C19H19ClN4O3S/c1-2-21-18(26)22-14-5-3-4-12(8-14)10-24-19(27)28-11-16(23-24)15-9-13(20)6-7-17(15)25/h3-9,25H,2,10-11H2,1H3,(H2,21,22,26)
InChIKeyZVNMZLZWOFTBBD-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.26
Rot. Bonds5

About 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea

1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea (PubChem CID 135611163) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea
PubChem CID135611163
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(CN2N=C(c3cc(Cl)ccc3O)CSC2=O)c1
InChIInChI=1S/C19H19ClN4O3S/c1-2-21-18(26)22-14-5-3-4-12(8-14)10-24-19(27)28-11-16(23-24)15-9-13(20)6-7-17(15)25/h3-9,25H,2,10-11H2,1H3,(H2,21,22,26)
InChIKeyZVNMZLZWOFTBBD-UHFFFAOYSA-N
XLogP4.26
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea (CID 135611163) is 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(CN2N=C(c3cc(Cl)ccc3O)CSC2=O)c1.
What is the InChIKey of 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea?
The InChIKey is ZVNMZLZWOFTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-2-21-18(26)22-14-5-3-4-12(8-14)10-24-19(27)28-11-16(23-24)15-9-13(20)6-7-17(15)25/h3-9,25H,2,10-11H2,1H3,(H2,21,22,26).
What are the key properties of 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea?
1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea has a molecular weight of 418.91 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea is sourced from PubChem (CID 135611163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).