(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C23H22N2O4S2 — CID 4214540

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C23H22N2O4S2/c26-20-12-15(24-23-25(20)10-11-30-23)13-28-22(27)21-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-19(17)29-21/h4-5,8-12,16H,1-3,6-7,13-14H2
InChIKeyVZCKZDFQPTZODM-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.43
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 4214540) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID4214540
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C23H22N2O4S2/c26-20-12-15(24-23-25(20)10-11-30-23)13-28-22(27)21-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-19(17)29-21/h4-5,8-12,16H,1-3,6-7,13-14H2
InChIKeyVZCKZDFQPTZODM-UHFFFAOYSA-N
XLogP5.43
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{[(4-Hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid
CID 28981920
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270300
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135457068
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 2127829
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 4855402
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8608542
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8608567
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950457
(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950946
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
CID 24455979
(4-Oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
CID 24456027
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2395598

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 4214540) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C(OCc1cc(=O)n2ccsc2n1)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is VZCKZDFQPTZODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-20-12-15(24-23-25(20)10-11-30-23)13-28-22(27)21-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-19(17)29-21/h4-5,8-12,16H,1-3,6-7,13-14H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4214540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).