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

C20H15ClN2O3S — CID 70403725

IUPAC2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
SMILESCCc1c(-c2ccccc2Cl)n2c(nc1=O)sc1cc(CC(=O)O)ccc12
InChIInChI=1S/C20H15ClN2O3S/c1-2-12-18(13-5-3-4-6-14(13)21)23-15-8-7-11(10-17(24)25)9-16(15)27-20(23)22-19(12)26/h3-9H,2,10H2,1H3,(H,24,25)
InChIKeyICVKVFXNGWMWQC-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.42
Rot. Bonds4

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

2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid (PubChem CID 70403725) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
PubChem CID70403725
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
SMILESCCc1c(-c2ccccc2Cl)n2c(nc1=O)sc1cc(CC(=O)O)ccc12
InChIInChI=1S/C20H15ClN2O3S/c1-2-12-18(13-5-3-4-6-14(13)21)23-15-8-7-11(10-17(24)25)9-16(15)27-20(23)22-19(12)26/h3-9H,2,10H2,1H3,(H,24,25)
InChIKeyICVKVFXNGWMWQC-UHFFFAOYSA-N
XLogP4.42
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The IUPAC name of 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid (CID 70403725) is 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid is CCc1c(-c2ccccc2Cl)n2c(nc1=O)sc1cc(CC(=O)O)ccc12.
What is the InChIKey of 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
The InChIKey is ICVKVFXNGWMWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-2-12-18(13-5-3-4-6-14(13)21)23-15-8-7-11(10-17(24)25)9-16(15)27-20(23)22-19(12)26/h3-9H,2,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid?
2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid has a molecular weight of 398.87 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid is sourced from PubChem (CID 70403725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).