methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

C14H12N4O3S — CID 135401699

IUPACmethyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C14H12N4O3S/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyFWFNWGMJJFDNRZ-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135401699) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135401699
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C14H12N4O3S/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyFWFNWGMJJFDNRZ-UHFFFAOYSA-N
XLogP1.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
CID 135417601
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952665
2-(1,3-benzothiazol-2-ylamino)-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135463192
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
CID 135780647
[amino(anilino)methylidene]-[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]azanium
CID 135500238

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135401699) is methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3s2)n1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is FWFNWGMJJFDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 316.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135401699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).