ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H15N5O3S2 — CID 29395065

IUPACethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)NC1
InChIInChI=1S/C16H15N5O3S2/c1-2-24-13(22)9-7-17-14(23)18-10(9)8-25-15-19-20-16-21(15)11-5-3-4-6-12(11)26-16/h3-6H,2,7-8H2,1H3,(H2,17,18,23)
InChIKeyVPNFATOMSWZIOC-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29395065) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29395065
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Nameethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)NC1
InChIInChI=1S/C16H15N5O3S2/c1-2-24-13(22)9-7-17-14(23)18-10(9)8-25-15-19-20-16-21(15)11-5-3-4-6-12(11)26-16/h3-6H,2,7-8H2,1H3,(H2,17,18,23)
InChIKeyVPNFATOMSWZIOC-UHFFFAOYSA-N
XLogP2.17
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27763506
ethyl 2-oxo-6-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46810576
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995172
ethyl 6-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29394420
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
CID 2310838
ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46574161
ethyl 6-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9487277
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55518165
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29395065) is ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc3sc4ccccc4n23)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VPNFATOMSWZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-2-24-13(22)9-7-17-14(23)18-10(9)8-25-15-19-20-16-21(15)11-5-3-4-6-12(11)26-16/h3-6H,2,7-8H2,1H3,(H2,17,18,23).
What are the key properties of ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29395065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).