7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C31H35ClN4O6S2 — CID 67291904

About 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67291904) has the molecular formula C31H35ClN4O6S2 and a molecular weight of 659.23 g/mol. Its IUPAC name is 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 67291904
• Molecular Formula: C31H35ClN4O6S2
• Molecular Weight: 659.23 g/mol
• Exact Mass: 658.17
• IUPAC Name: 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(c1ccsc1Cl)N1CCOC2(CCN(CCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)sc45)cc3)CC2)C1
• InChI: InChI=1S/C31H35ClN4O6S2/c32-28-23(7-16-43-28)29(39)36-13-15-42-31(19-36)8-10-35(11-9-31)12-14-41-21-3-1-20(2-4-21)17-33-18-25(38)22-5-6-24(37)26-27(22)44-30(40)34-26/h1-7,16,25,33,37-38H,8-15,17-19H2,(H,34,40)
• InChIKey: IOPCSIHQNKRBJL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.23
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67291904) is 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(c1ccsc1Cl)N1CCOC2(CCN(CCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)sc45)cc3)CC2)C1.

What is the InChIKey of 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is IOPCSIHQNKRBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O6S2/c32-28-23(7-16-43-28)29(39)36-13-15-42-31(19-36)8-10-35(11-9-31)12-14-41-21-3-1-20(2-4-21)17-33-18-25(38)22-5-6-24(37)26-27(22)44-30(40)34-26/h1-7,16,25,33,37-38H,8-15,17-19H2,(H,34,40).

What are the key properties of 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 659.23 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[4-[2-[4-(2-chlorothiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).