butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate

C19H21N3O5S2 — CID 15990050

IUPACbutyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIInChI=1S/C19H21N3O5S2/c1-4-5-10-27-18(24)14-6-8-15(9-7-14)21-29(25,26)16-13(3)20-19-22(17(16)23)12(2)11-28-19/h6-9,11,21H,4-5,10H2,1-3H3
InChIKeyYTNOCZGHTUVCFM-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.13
Rot. Bonds7

About butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate

butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate (PubChem CID 15990050) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate
PubChem CID15990050
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Namebutyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIInChI=1S/C19H21N3O5S2/c1-4-5-10-27-18(24)14-6-8-15(9-7-14)21-29(25,26)16-13(3)20-19-22(17(16)23)12(2)11-28-19/h6-9,11,21H,4-5,10H2,1-3H3
InChIKeyYTNOCZGHTUVCFM-UHFFFAOYSA-N
XLogP3.13
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
ethyl 4-{[(2Z)-4-oxo-1,3-thiazolidin-2-ylidene]amino}benzoate
CID 135466633
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
3-Cyclopropyl-2-[(E)-4-ethoxycarbonyl-phenylimino]-4-oxo-3,4-dihydro-2H-[1,3]thiazine-6-carboxylic acid methyl ester
CID 651436
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286
Ethyl 4-({2-[(4-hydroxy-6-oxo-5-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}amino)benzoate
CID 2960437
butyl 4-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamido)benzoate
CID 3240190
Ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3373842
Ethyl 4-({[(5-benzyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 135413741
Methyl 4-[({[6-amino-4-oxo-1-(prop-2-en-1-yl)-1,4-dihydropyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 2171484
4-(2-Ethyl-isothioureido)-benzoic acid ethyl ester; hydriodide
CID 10514976

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate?
The IUPAC name of butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate (CID 15990050) is butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate?
The canonical SMILES for butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate is CCCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1.
What is the InChIKey of butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate?
The InChIKey is YTNOCZGHTUVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-4-5-10-27-18(24)14-6-8-15(9-7-14)21-29(25,26)16-13(3)20-19-22(17(16)23)12(2)11-28-19/h6-9,11,21H,4-5,10H2,1-3H3.
What are the key properties of butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate?
butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate has a molecular weight of 435.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 15990050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).