(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C24H23N3O4S — CID 4881874

IUPAC(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1
InChIInChI=1S/C24H23N3O4S/c1-14(2)21(26-22(29)16-8-6-7-15(3)11-16)23(30)31-13-17-12-20(28)27-18-9-4-5-10-19(18)32-24(27)25-17/h4-12,14,21H,13H2,1-3H3,(H,26,29)
InChIKeySQMFWJMPYREEDQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.72
Rot. Bonds6

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 4881874) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID4881874
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1
InChIInChI=1S/C24H23N3O4S/c1-14(2)21(26-22(29)16-8-6-7-15(3)11-16)23(30)31-13-17-12-20(28)27-18-9-4-5-10-19(18)32-24(27)25-17/h4-12,14,21H,13H2,1-3H3,(H,26,29)
InChIKeySQMFWJMPYREEDQ-UHFFFAOYSA-N
XLogP3.72
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16565486
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-nitrobenzoate
CID 2376027
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 42900615
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 51921355
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 42922420
(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 2-(3,4-dichlorophenyl)acetate
CID 2448495
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885736
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 4881859

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 4881874) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)NC(C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)C(C)C)c1.
What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is SQMFWJMPYREEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14(2)21(26-22(29)16-8-6-7-15(3)11-16)23(30)31-13-17-12-20(28)27-18-9-4-5-10-19(18)32-24(27)25-17/h4-12,14,21H,13H2,1-3H3,(H,26,29).
What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 449.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 4881874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).