1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea

C23H19N3O3S2 — CID 112834809

About 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea

1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea (PubChem CID 112834809) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea
• PubChem CID: 112834809
• Molecular Formula: C23H19N3O3S2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.09
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea
• SMILES: O=C(Nc1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C23H19N3O3S2/c27-23(26-18-13-14-31(28,29)21-12-6-2-7-15(18)21)25-17-9-3-1-8-16(17)22-24-19-10-4-5-11-20(19)30-22/h1-12,18H,13-14H2,(H2,25,26,27)
• InChIKey: DDOWGSFKZKZALV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea (CID 112834809) is 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea is O=C(Nc1ccccc1-c1nc2ccccc2s1)NC1CCS(=O)(=O)c2ccccc21.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea?

The InChIKey is DDOWGSFKZKZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c27-23(26-18-13-14-31(28,29)21-12-6-2-7-15(18)21)25-17-9-3-1-8-16(17)22-24-19-10-4-5-11-20(19)30-22/h1-12,18H,13-14H2,(H2,25,26,27).

What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea?

1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea has a molecular weight of 449.56 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)urea is sourced from PubChem (CID 112834809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).