1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea

C20H20FN3OS2 — CID 97021619

About 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea

1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea (PubChem CID 97021619) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea
• PubChem CID: 97021619
• Molecular Formula: C20H20FN3OS2
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.10
• IUPAC Name: 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea
• SMILES: C[C@@H](c1nc2ccccc2s1)N(C)C(=O)N[C@H]1CCSc2c(F)cccc21
• InChI: InChI=1S/C20H20FN3OS2/c1-12(19-22-16-8-3-4-9-17(16)27-19)24(2)20(25)23-15-10-11-26-18-13(15)6-5-7-14(18)21/h3-9,12,15H,10-11H2,1-2H3,(H,23,25)/t12-,15-/m0/s1
• InChIKey: LXJRKJAKZOCKCU-WFASDCNBSA-N
• XLogP: 5.37
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea?

The IUPAC name of 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea (CID 97021619) is 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea.

What is the SMILES notation for 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea?

The canonical SMILES for 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)N[C@H]1CCSc2c(F)cccc21.

What is the InChIKey of 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea?

The InChIKey is LXJRKJAKZOCKCU-WFASDCNBSA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-12(19-22-16-8-3-4-9-17(16)27-19)24(2)20(25)23-15-10-11-26-18-13(15)6-5-7-14(18)21/h3-9,12,15H,10-11H2,1-2H3,(H,23,25)/t12-,15-/m0/s1.

What are the key properties of 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea?

1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea has a molecular weight of 401.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea is sourced from PubChem (CID 97021619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).