2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C29H23F3N2O5S — CID 69029793

IUPAC2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCOc1cccc(/C=C/c2nc3sc4ccccc4n3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCCCO
InChIInChI=1S/C29H23F3N2O5S/c1-37-23-8-4-6-19(26(23)38-17-5-16-35)12-15-21-25(18-10-13-20(14-11-18)39-29(30,31)32)27(36)34-22-7-2-3-9-24(22)40-28(34)33-21/h2-4,6-15,35H,5,16-17H2,1H3/b15-12+
InChIKeyKCIDPZAPLDREQL-NTCAYCPXSA-N
MW568.57 g/mol
LogP6.41
Rot. Bonds9

About 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 69029793) has the molecular formula C29H23F3N2O5S and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID69029793
Molecular FormulaC29H23F3N2O5S
Molecular Weight568.57 g/mol
Exact Mass568.13
IUPAC Name2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCOc1cccc(/C=C/c2nc3sc4ccccc4n3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCCCO
InChIInChI=1S/C29H23F3N2O5S/c1-37-23-8-4-6-19(26(23)38-17-5-16-35)12-15-21-25(18-10-13-20(14-11-18)39-29(30,31)32)27(36)34-22-7-2-3-9-24(22)40-28(34)33-21/h2-4,6-15,35H,5,16-17H2,1H3/b15-12+
InChIKeyKCIDPZAPLDREQL-NTCAYCPXSA-N
XLogP6.41
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 69029793) is 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is COc1cccc(/C=C/c2nc3sc4ccccc4n3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCCCO.
What is the InChIKey of 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is KCIDPZAPLDREQL-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H23F3N2O5S/c1-37-23-8-4-6-19(26(23)38-17-5-16-35)12-15-21-25(18-10-13-20(14-11-18)39-29(30,31)32)27(36)34-22-7-2-3-9-24(22)40-28(34)33-21/h2-4,6-15,35H,5,16-17H2,1H3/b15-12+.
What are the key properties of 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 568.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(3-hydroxypropoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 69029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).