[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid

C35H37N5O8S2 — CID 67292293

IUPAC[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
SMILESO=C(O)N(Cc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2nc4ccccc4s2)CCO3)cc1)CC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C35H37N5O8S2/c41-26-10-9-24(30-29(26)37-33(44)50-30)27(42)20-40(34(45)46)19-22-5-7-23(8-6-22)47-17-15-38-13-11-35(12-14-38)21-39(16-18-48-35)32(43)31-36-25-3-1-2-4-28(25)49-31/h1-10,27,41-42H,11-21H2,(H,37,44)(H,45,46)
InChIKeyQYSQKQLCSROKED-UHFFFAOYSA-N
MW719.84 g/mol
LogP4.50
Rot. Bonds10

About [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid

[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid (PubChem CID 67292293) has the molecular formula C35H37N5O8S2 and a molecular weight of 719.84 g/mol. Its IUPAC name is [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
PubChem CID67292293
Molecular FormulaC35H37N5O8S2
Molecular Weight719.84 g/mol
Exact Mass719.21
IUPAC Name[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
SMILESO=C(O)N(Cc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2nc4ccccc4s2)CCO3)cc1)CC(O)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C35H37N5O8S2/c41-26-10-9-24(30-29(26)37-33(44)50-30)27(42)20-40(34(45)46)19-22-5-7-23(8-6-22)47-17-15-38-13-11-35(12-14-38)21-39(16-18-48-35)32(43)31-36-25-3-1-2-4-28(25)49-31/h1-10,27,41-42H,11-21H2,(H,37,44)(H,45,46)
InChIKeyQYSQKQLCSROKED-UHFFFAOYSA-N
XLogP4.50
TPSA168.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The IUPAC name of [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid (CID 67292293) is [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid.
What is the SMILES notation for [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The canonical SMILES for [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid is O=C(O)N(Cc1ccc(OCCN2CCC3(CC2)CN(C(=O)c2nc4ccccc4s2)CCO3)cc1)CC(O)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
The InChIKey is QYSQKQLCSROKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O8S2/c41-26-10-9-24(30-29(26)37-33(44)50-30)27(42)20-40(34(45)46)19-22-5-7-23(8-6-22)47-17-15-38-13-11-35(12-14-38)21-39(16-18-48-35)32(43)31-36-25-3-1-2-4-28(25)49-31/h1-10,27,41-42H,11-21H2,(H,37,44)(H,45,46).
What are the key properties of [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid?
[4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid has a molecular weight of 719.84 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1,3-benzothiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methyl-[2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid is sourced from PubChem (CID 67292293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).