1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

C35H35N3O4S2 — CID 4152268

About 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (PubChem CID 4152268) has the molecular formula C35H35N3O4S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• PubChem CID: 4152268
• Molecular Formula: C35H35N3O4S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.21
• IUPAC Name: 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4nc5ccccc5s4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C35H35N3O4S2/c1-2-36-34(40)37-20-24-6-5-7-28(18-24)25-14-16-27(17-15-25)33-41-29(19-31(42-33)26-12-10-23(21-39)11-13-26)22-43-35-38-30-8-3-4-9-32(30)44-35/h3-18,29,31,33,39H,2,19-22H2,1H3,(H2,36,37,40)
• InChIKey: NNJVUQAKSCAMTB-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The IUPAC name of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (CID 4152268) is 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

What is the SMILES notation for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The canonical SMILES for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4nc5ccccc5s4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The InChIKey is NNJVUQAKSCAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4S2/c1-2-36-34(40)37-20-24-6-5-7-28(18-24)25-14-16-27(17-15-25)33-41-29(19-31(42-33)26-12-10-23(21-39)11-13-26)22-43-35-38-30-8-3-4-9-32(30)44-35/h3-18,29,31,33,39H,2,19-22H2,1H3,(H2,36,37,40).

What are the key properties of 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea has a molecular weight of 625.82 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 4152268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).