dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

C21H19N3O6S — CID 17248468

IUPACdimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O6S/c1-29-19(27)11-7-12(20(28)30-2)9-13(8-11)23-17(25)14-10-22-21-24(18(14)26)15-5-3-4-6-16(15)31-21/h7-10H,3-6H2,1-2H3,(H,23,25)
InChIKeyBUYQQVRURATTIA-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.46
Rot. Bonds4

About dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 17248468) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID17248468
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Namedimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O6S/c1-29-19(27)11-7-12(20(28)30-2)9-13(8-11)23-17(25)14-10-22-21-24(18(14)26)15-5-3-4-6-16(15)31-21/h7-10H,3-6H2,1-2H3,(H,23,25)
InChIKeyBUYQQVRURATTIA-UHFFFAOYSA-N
XLogP2.46
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 43874299
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575223
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
4-oxo-N-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029294
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029296
dimethyl 5-[[3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl]amino]benzene-1,3-dicarboxylate
CID 17248543
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate (CID 17248468) is dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is BUYQQVRURATTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-29-19(27)11-7-12(20(28)30-2)9-13(8-11)23-17(25)14-10-22-21-24(18(14)26)15-5-3-4-6-16(15)31-21/h7-10H,3-6H2,1-2H3,(H,23,25).
What are the key properties of dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 441.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17248468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).