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

C27H30N2O3S — CID 142968971

IUPACtrans-(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
SMILESCC1CCC2N=C(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3)SC2C1
InChIInChI=1S/C27H30N2O3S/c1-16-5-14-23-24(15-16)33-27(29-23)28-20-12-10-18(11-13-20)17-6-8-19(9-7-17)25(30)21-3-2-4-22(21)26(31)32/h6-13,16,21-24H,2-5,14-15H2,1H3,(H,28,29)(H,31,32)/t16?,21-,22-,23?,24?/m1/s1
InChIKeyBOTKEIREWRPUBF-YXPIOLMYSA-N
MW462.62 g/mol
LogP6.11
Rot. Bonds5

About 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

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 (PubChem CID 142968971) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID142968971
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nametrans-(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
SMILESCC1CCC2N=C(Nc3ccc(-c4ccc(C(=O)[C@@H]5CCC[C@H]5C(=O)O)cc4)cc3)SC2C1
InChIInChI=1S/C27H30N2O3S/c1-16-5-14-23-24(15-16)33-27(29-23)28-20-12-10-18(11-13-20)17-6-8-19(9-7-17)25(30)21-3-2-4-22(21)26(31)32/h6-13,16,21-24H,2-5,14-15H2,1H3,(H,28,29)(H,31,32)/t16?,21-,22-,23?,24?/m1/s1
InChIKeyBOTKEIREWRPUBF-YXPIOLMYSA-N
XLogP6.11
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2N=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-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BOTKEIREWRPUBF-YXPIOLMYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-16-5-14-23-24(15-16)33-27(29-23)28-20-12-10-18(11-13-20)17-6-8-19(9-7-17)25(30)21-3-2-4-22(21)26(31)32/h6-13,16,21-24H,2-5,14-15H2,1H3,(H,28,29)(H,31,32)/t16?,21-,22-,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.62 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142968971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).