2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide

C23H27N3O2S2 — CID 20939290

IUPAC2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3O2S2/c1-3-15(4-2)22(28)25-17-9-5-7-11-19(17)29-14-16-13-21(27)26-18-10-6-8-12-20(18)30-23(26)24-16/h5,7,9,11,13,15H,3-4,6,8,10,12,14H2,1-2H3,(H,25,28)
InChIKeyKRCWHZNYSZBMGW-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.30
Rot. Bonds7

About 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide

2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide (PubChem CID 20939290) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide
PubChem CID20939290
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3O2S2/c1-3-15(4-2)22(28)25-17-9-5-7-11-19(17)29-14-16-13-21(27)26-18-10-6-8-12-20(18)30-23(26)24-16/h5,7,9,11,13,15H,3-4,6,8,10,12,14H2,1-2H3,(H,25,28)
InChIKeyKRCWHZNYSZBMGW-UHFFFAOYSA-N
XLogP5.30
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide?
The IUPAC name of 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide (CID 20939290) is 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide is CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide?
The InChIKey is KRCWHZNYSZBMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-3-15(4-2)22(28)25-17-9-5-7-11-19(17)29-14-16-13-21(27)26-18-10-6-8-12-20(18)30-23(26)24-16/h5,7,9,11,13,15H,3-4,6,8,10,12,14H2,1-2H3,(H,25,28).
What are the key properties of 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide?
2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide has a molecular weight of 441.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide is sourced from PubChem (CID 20939290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).