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

C26H27ClN2O3S — CID 142969108

IUPAC(1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(NC3=NC4CC[C@H](Cl)CC4S3)cc2)cc1)C1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H27ClN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-9,11-12,18,20-23H,1-3,10,13-14H2,(H,28,29)(H,31,32)/t18-,20?,21+,22?,23?/m0/s1
InChIKeyJQTOZVWCXYDJHF-OURDUMQQSA-N
MW483.03 g/mol
LogP6.08
Rot. Bonds5

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

(1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 142969108) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID142969108
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC Name(1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(NC3=NC4CC[C@H](Cl)CC4S3)cc2)cc1)C1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H27ClN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-9,11-12,18,20-23H,1-3,10,13-14H2,(H,28,29)(H,31,32)/t18-,20?,21+,22?,23?/m0/s1
InChIKeyJQTOZVWCXYDJHF-OURDUMQQSA-N
XLogP6.08
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R)-2-[4-[4-[[(6S)-6-chloro-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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Related Compounds

[4-[4-[(4,6-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)cyclopentyl]methanone
CID 142969041
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
trans-(1R,2R)-2-[4-[4-[(6-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 142968971

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 142969108) is (1R)-2-[4-[4-[[(6S)-6-chloro-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 (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(-c2ccc(NC3=NC4CC[C@H](Cl)CC4S3)cc2)cc1)C1CCC[C@H]1C(=O)O.
What is the InChIKey of (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is JQTOZVWCXYDJHF-OURDUMQQSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c27-18-10-13-22-23(14-18)33-26(29-22)28-19-11-8-16(9-12-19)15-4-6-17(7-5-15)24(30)20-2-1-3-21(20)25(31)32/h4-9,11-12,18,20-23H,1-3,10,13-14H2,(H,28,29)(H,31,32)/t18-,20?,21+,22?,23?/m0/s1.
What are the key properties of (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
(1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 483.03 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[4-[[(6S)-6-chloro-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142969108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).