1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea

C17H14ClN3O3S — CID 121081013

About 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea

1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea (PubChem CID 121081013) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea
• PubChem CID: 121081013
• Molecular Formula: C17H14ClN3O3S
• Molecular Weight: 375.84 g/mol
• Exact Mass: 375.04
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea
• SMILES: O=C(NCc1ccc(Cl)cc1)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C17H14ClN3O3S/c18-11-3-1-10(2-4-11)9-19-16(22)21-17-20-12-7-13-14(8-15(12)25-17)24-6-5-23-13/h1-4,7-8H,5-6,9H2,(H2,19,20,21,22)
• InChIKey: KQPIQFLALDFNNH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.84
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea (CID 121081013) is 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea is O=C(NCc1ccc(Cl)cc1)Nc1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea?

The InChIKey is KQPIQFLALDFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-11-3-1-10(2-4-11)9-19-16(22)21-17-20-12-7-13-14(8-15(12)25-17)24-6-5-23-13/h1-4,7-8H,5-6,9H2,(H2,19,20,21,22).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea?

1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea has a molecular weight of 375.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)urea is sourced from PubChem (CID 121081013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).