trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C28H32N2O4S — CID 142968937

IUPACtrans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCCOC1CCC2N=C(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3)SC2C1
InChIInChI=1S/C28H32N2O4S/c1-2-34-21-14-15-24-25(16-21)35-28(30-24)29-20-12-10-18(11-13-20)17-6-8-19(9-7-17)26(31)22-4-3-5-23(22)27(32)33/h6-13,21-25H,2-5,14-16H2,1H3,(H,29,30)(H,32,33)/t21?,22-,23-,24?,25?/m1/s1
InChIKeyITZDSOBDBSWZLF-KDOVLNHZSA-N
MW492.64 g/mol
LogP5.88
Rot. Bonds7

About trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 142968937) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID142968937
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCCOC1CCC2N=C(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3)SC2C1
InChIInChI=1S/C28H32N2O4S/c1-2-34-21-14-15-24-25(16-21)35-28(30-24)29-20-12-10-18(11-13-20)17-6-8-19(9-7-17)26(31)22-4-3-5-23(22)27(32)33/h6-13,21-25H,2-5,14-16H2,1H3,(H,29,30)(H,32,33)/t21?,22-,23-,24?,25?/m1/s1
InChIKeyITZDSOBDBSWZLF-KDOVLNHZSA-N
XLogP5.88
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 142968937) is trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is CCOC1CCC2N=C(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3)SC2C1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ITZDSOBDBSWZLF-KDOVLNHZSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-2-34-21-14-15-24-25(16-21)35-28(30-24)29-20-12-10-18(11-13-20)17-6-8-19(9-7-17)26(31)22-4-3-5-23(22)27(32)33/h6-13,21-25H,2-5,14-16H2,1H3,(H,29,30)(H,32,33)/t21?,22-,23-,24?,25?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 492.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(6-ethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).