2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid

C21H18N2O3S — CID 70403304

IUPAC2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
SMILESCCc1c(-c2ccc(C)cc2)n2c(nc1=O)sc1cc(CC(=O)O)ccc12
InChIInChI=1S/C21H18N2O3S/c1-3-15-19(14-7-4-12(2)5-8-14)23-16-9-6-13(11-18(24)25)10-17(16)27-21(23)22-20(15)26/h4-10H,3,11H2,1-2H3,(H,24,25)
InChIKeySXAUXAVRXMDXKQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.07
Rot. Bonds4

About 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid

2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid (PubChem CID 70403304) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
PubChem CID70403304
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
SMILESCCc1c(-c2ccc(C)cc2)n2c(nc1=O)sc1cc(CC(=O)O)ccc12
InChIInChI=1S/C21H18N2O3S/c1-3-15-19(14-7-4-12(2)5-8-14)23-16-9-6-13(11-18(24)25)10-17(16)27-21(23)22-20(15)26/h4-10H,3,11H2,1-2H3,(H,24,25)
InChIKeySXAUXAVRXMDXKQ-UHFFFAOYSA-N
XLogP4.07
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid (CID 70403304) is 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid is CCc1c(-c2ccc(C)cc2)n2c(nc1=O)sc1cc(CC(=O)O)ccc12.
What is the InChIKey of 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The InChIKey is SXAUXAVRXMDXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-15-19(14-7-4-12(2)5-8-14)23-16-9-6-13(11-18(24)25)10-17(16)27-21(23)22-20(15)26/h4-10H,3,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid has a molecular weight of 378.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid is sourced from PubChem (CID 70403304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).