methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

About methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278575) has the molecular formula C26H22Cl2FN3O5S2 and a molecular weight of 610.52 g/mol. Its IUPAC name is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Name	methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
PubChem CID	129278575
Molecular Formula	C26H22Cl2FN3O5S2
Molecular Weight	610.52 g/mol
Exact Mass	609.04
IUPAC Name	methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILES	COC(=O)CCC1CN(S(=O)(=O)c2c(Cl)nc3sccn23)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1
InChI	InChI=1S/C26H22Cl2FN3O5S2/c1-15(23-18(27)4-3-5-19(23)29)12-16-6-8-21-20(13-16)32(14-17(37-21)7-9-22(33)36-2)39(34,35)25-24(28)30-26-31(25)10-11-38-26/h3-6,8,10-13,17H,7,9,14H2,1-2H3/b15-12+
InChIKey	KHDRFQNSHLYDSN-NTCAYCPXSA-N
XLogP	6.31
TPSA	90.21 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278575) is methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CCC1CN(S(=O)(=O)c2c(Cl)nc3sccn23)c2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is KHDRFQNSHLYDSN-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O5S2/c1-15(23-18(27)4-3-5-19(23)29)12-16-6-8-21-20(13-16)32(14-17(37-21)7-9-22(33)36-2)39(34,35)25-24(28)30-26-31(25)10-11-38-26/h3-6,8,10-13,17H,7,9,14H2,1-2H3/b15-12+.

What are the key properties of methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 610.52 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).