N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide

C20H20N2O4S — CID 71693897

IUPACN-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-12-8-6-11(7-9-12)13-10-15(23)18(24)17(13)22-19(25)20-21-14-4-2-3-5-16(14)27-20/h2-9,13,15,17-18,23-24H,10H2,1H3,(H,22,25)/t13-,15-,17-,18-/m1/s1
InChIKeyAFOKJUAAOYMUDZ-MOIQIXESSA-N
MW384.46 g/mol
LogP2.31
Rot. Bonds4

About N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide

N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 71693897) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide
PubChem CID71693897
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-12-8-6-11(7-9-12)13-10-15(23)18(24)17(13)22-19(25)20-21-14-4-2-3-5-16(14)27-20/h2-9,13,15,17-18,23-24H,10H2,1H3,(H,22,25)/t13-,15-,17-,18-/m1/s1
InChIKeyAFOKJUAAOYMUDZ-MOIQIXESSA-N
XLogP2.31
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide (CID 71693897) is N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide is COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is AFOKJUAAOYMUDZ-MOIQIXESSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-12-8-6-11(7-9-12)13-10-15(23)18(24)17(13)22-19(25)20-21-14-4-2-3-5-16(14)27-20/h2-9,13,15,17-18,23-24H,10H2,1H3,(H,22,25)/t13-,15-,17-,18-/m1/s1.
What are the key properties of N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide?
N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-(4-methoxyphenyl)cyclopentyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 71693897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).