3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol

C21H21ClN2O5S2 — CID 158383770

About 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol

3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol (PubChem CID 158383770) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol
• PubChem CID: 158383770
• Molecular Formula: C21H21ClN2O5S2
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.06
• IUPAC Name: 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol
• SMILES: O=S(=O)(Cc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1CC(O)CO
• InChI: InChI=1S/C21H21ClN2O5S2/c22-15-1-3-18(14(9-15)10-16(26)12-25)24-6-7-29-20-11-17(2-4-19(20)24)31(27,28)13-21-23-5-8-30-21/h1-5,8-9,11,16,25-26H,6-7,10,12-13H2
• InChIKey: GWCRMDJSRAASFH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol?

The IUPAC name of 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol (CID 158383770) is 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol.

What is the SMILES notation for 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol?

The canonical SMILES for 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol is O=S(=O)(Cc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1CC(O)CO.

What is the InChIKey of 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol?

The InChIKey is GWCRMDJSRAASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c22-15-1-3-18(14(9-15)10-16(26)12-25)24-6-7-29-20-11-17(2-4-19(20)24)31(27,28)13-21-23-5-8-30-21/h1-5,8-9,11,16,25-26H,6-7,10,12-13H2.

What are the key properties of 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol?

3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol has a molecular weight of 481.00 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 158383770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).