(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C18H16N4O5S — CID 4881859

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC1(C)NC(=O)N(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C1=O
InChIInChI=1S/C18H16N4O5S/c1-18(2)15(25)21(16(26)20-18)8-14(24)27-9-10-7-13(23)22-11-5-3-4-6-12(11)28-17(22)19-10/h3-7H,8-9H2,1-2H3,(H,20,26)
InChIKeyWXEBRMJWXLOMSH-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.28
Rot. Bonds4

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 4881859) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID4881859
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC1(C)NC(=O)N(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C1=O
InChIInChI=1S/C18H16N4O5S/c1-18(2)15(25)21(16(26)20-18)8-14(24)27-9-10-7-13(23)22-11-5-3-4-6-12(11)28-17(22)19-10/h3-7H,8-9H2,1-2H3,(H,20,26)
InChIKeyWXEBRMJWXLOMSH-UHFFFAOYSA-N
XLogP1.28
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 51644957
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-thiophen-3-ylacetate
CID 2486597
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 2448495
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 42900956
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4881874
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793434
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709452
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 71954231
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 71954343
methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 3164174
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993697

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 4881859) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is CC1(C)NC(=O)N(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C1=O.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is WXEBRMJWXLOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-18(2)15(25)21(16(26)20-18)8-14(24)27-9-10-7-13(23)22-11-5-3-4-6-12(11)28-17(22)19-10/h3-7H,8-9H2,1-2H3,(H,20,26).
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 400.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 4881859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).