5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione

C22H21ClN4O3S — CID 24556962

IUPAC5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCC1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(=O)n3c4c(sc3n2)CCCC4)C1=O
InChIInChI=1S/C22H21ClN4O3S/c1-2-22(13-7-9-14(23)10-8-13)19(29)26(20(30)25-22)12-15-11-18(28)27-16-5-3-4-6-17(16)31-21(27)24-15/h7-11H,2-6,12H2,1H3,(H,25,30)
InChIKeyKWGYDEDJXCRDTM-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.65
Rot. Bonds4

About 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione

5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 24556962) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID24556962
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCC1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(=O)n3c4c(sc3n2)CCCC4)C1=O
InChIInChI=1S/C22H21ClN4O3S/c1-2-22(13-7-9-14(23)10-8-13)19(29)26(20(30)25-22)12-15-11-18(28)27-16-5-3-4-6-17(16)31-21(27)24-15/h7-11H,2-6,12H2,1H3,(H,25,30)
InChIKeyKWGYDEDJXCRDTM-UHFFFAOYSA-N
XLogP3.65
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dichlorophenyl)-5-methyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
CID 24556958
5-(4-chlorophenyl)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethylimidazolidine-2,4-dione
CID 47011236
(5R)-5-(4-chlorophenyl)-5-methyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4-dione
CID 6601508
5-(4-chlorophenyl)-5-ethyl-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4881082
(5R)-3-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-5-ethylimidazolidine-2,4-dione
CID 41136126
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
CID 20946531
5-(4-chlorophenyl)-5-ethyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 46528627
methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
CID 9116306
3-[(3,4-dichlorophenyl)methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 4832172
2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 2584636
(5R)-5-(4-chlorophenyl)-5-ethyl-3-prop-2-enylimidazolidine-2,4-dione
CID 97026004
5-butyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 24577741

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione (CID 24556962) is 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione is CCC1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc(=O)n3c4c(sc3n2)CCCC4)C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is KWGYDEDJXCRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-2-22(13-7-9-14(23)10-8-13)19(29)26(20(30)25-22)12-15-11-18(28)27-16-5-3-4-6-17(16)31-21(27)24-15/h7-11H,2-6,12H2,1H3,(H,25,30).
What are the key properties of 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione?
5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 456.96 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 24556962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).