(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C21H23Cl2N3O5S — CID 152750498

IUPAC(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESC[C@@H](O)c1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)O)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3O5S/c1-10(27)11-4-14(22)19(15(23)5-11)30-2-3-31-21-25-9-17(32-21)13-6-12-7-24-8-16(26-12)18(13)20(28)29/h4-5,9-10,12,16,24,26-27H,2-3,6-8H2,1H3,(H,28,29)/t10-,12-,16-/m1/s1
InChIKeyFOPRWSGCGVVDNC-NSODJVPESA-N
MW500.40 g/mol
LogP3.13
Rot. Bonds8

About (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 152750498) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID152750498
Molecular FormulaC21H23Cl2N3O5S
Molecular Weight500.40 g/mol
Exact Mass499.07
IUPAC Name(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESC[C@@H](O)c1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)O)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C21H23Cl2N3O5S/c1-10(27)11-4-14(22)19(15(23)5-11)30-2-3-31-21-25-9-17(32-21)13-6-12-7-24-8-16(26-12)18(13)20(28)29/h4-5,9-10,12,16,24,26-27H,2-3,6-8H2,1H3,(H,28,29)/t10-,12-,16-/m1/s1
InChIKeyFOPRWSGCGVVDNC-NSODJVPESA-N
XLogP3.13
TPSA112.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 152750498) is (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is C[C@@H](O)c1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)O)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1.
What is the InChIKey of (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is FOPRWSGCGVVDNC-NSODJVPESA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-10(27)11-4-14(22)19(15(23)5-11)30-2-3-31-21-25-9-17(32-21)13-6-12-7-24-8-16(26-12)18(13)20(28)29/h4-5,9-10,12,16,24,26-27H,2-3,6-8H2,1H3,(H,28,29)/t10-,12-,16-/m1/s1.
What are the key properties of (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
(1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 500.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[2-[2-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 152750498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).