1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C29H31N3O4S2 — CID 6685330

About 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6685330) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 6685330
• Molecular Formula: C29H31N3O4S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H31N3O4S2/c1-3-30-28(34)31-22-8-6-7-21(15-22)27-35-24(17-37-29-32-23-9-4-5-10-25(23)38-29)18(2)26(36-27)20-13-11-19(16-33)12-14-20/h4-15,18,24,26-27,33H,3,16-17H2,1-2H3,(H2,30,31,34)/t18-,24+,26+,27+/m0/s1
• InChIKey: HVNZWHMLVWXWIG-JBNJQQMQSA-N
• XLogP: 6.51
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6685330) is 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The InChIKey is HVNZWHMLVWXWIG-JBNJQQMQSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-3-30-28(34)31-22-8-6-7-21(15-22)27-35-24(17-37-29-32-23-9-4-5-10-25(23)38-29)18(2)26(36-27)20-13-11-19(16-33)12-14-20/h4-15,18,24,26-27,33H,3,16-17H2,1-2H3,(H2,30,31,34)/t18-,24+,26+,27+/m0/s1.

What are the key properties of 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 549.72 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6685330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).