ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate

C18H18N4O4S2 — CID 136685910

IUPACethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(C)Sc3nc(C)cc(=O)[nH]3)sc2c1
InChIInChI=1S/C18H18N4O4S2/c1-4-26-16(25)11-5-6-12-13(8-11)28-18(20-12)22-15(24)10(3)27-17-19-9(2)7-14(23)21-17/h5-8,10H,4H2,1-3H3,(H,19,21,23)(H,20,22,24)
InChIKeySLCPNDPMDHUEEP-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 136685910) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID136685910
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(C)Sc3nc(C)cc(=O)[nH]3)sc2c1
InChIInChI=1S/C18H18N4O4S2/c1-4-26-16(25)11-5-6-12-13(8-11)28-18(20-12)22-15(24)10(3)27-17-19-9(2)7-14(23)21-17/h5-8,10H,4H2,1-3H3,(H,19,21,23)(H,20,22,24)
InChIKeySLCPNDPMDHUEEP-UHFFFAOYSA-N
XLogP2.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685853
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 136684402
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate (CID 136685910) is ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C(C)Sc3nc(C)cc(=O)[nH]3)sc2c1.
What is the InChIKey of ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SLCPNDPMDHUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-4-26-16(25)11-5-6-12-13(8-11)28-18(20-12)22-15(24)10(3)27-17-19-9(2)7-14(23)21-17/h5-8,10H,4H2,1-3H3,(H,19,21,23)(H,20,22,24).
What are the key properties of ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 136685910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).