methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate

C21H18N4O5S2 — CID 136782710

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(CSC)n2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O5S2/c1-10-16(21(28)29-2)17(20-23-11-6-4-5-7-13(11)32-20)19(30-10)25-18(27)12-8-15(26)24-14(22-12)9-31-3/h4-8H,9H2,1-3H3,(H,25,27)(H,22,24,26)
InChIKeyYGKPAXFMWWFYIX-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.85
Rot. Bonds6

About methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate (PubChem CID 136782710) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
PubChem CID136782710
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(CSC)n2)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O5S2/c1-10-16(21(28)29-2)17(20-23-11-6-4-5-7-13(11)32-20)19(30-10)25-18(27)12-8-15(26)24-14(22-12)9-31-3/h4-8H,9H2,1-3H3,(H,25,27)(H,22,24,26)
InChIKeyYGKPAXFMWWFYIX-UHFFFAOYSA-N
XLogP3.85
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

methyl 4-(1,3-benzothiazol-2-yl)-5-[(2-bromobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108761638
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738881
methyl 4-(1,3-benzothiazol-2-yl)-5-[(3-methoxycarbonylbenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738991
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[(5-methylfuran-2-carbonyl)amino]furan-3-carboxylate
CID 108738990
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108738928
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108761707
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate
CID 108738892
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761673
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761663
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761674
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911
methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate
CID 108738968

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate (CID 136782710) is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)c2cc(=O)[nH]c(CSC)n2)c1-c1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate?
The InChIKey is YGKPAXFMWWFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-10-16(21(28)29-2)17(20-23-11-6-4-5-7-13(11)32-20)19(30-10)25-18(27)12-8-15(26)24-14(22-12)9-31-3/h4-8H,9H2,1-3H3,(H,25,27)(H,22,24,26).
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate is sourced from PubChem (CID 136782710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).