(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C22H21ClN2O2S — CID 98336701

IUPAC(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(Cl)cc4)c(C)s3)C(=O)[C@H]12
InChIInChI=1S/C22H21ClN2O2S/c1-10(2)16-14-8-9-15(16)18-17(14)20(26)25(21(18)27)22-24-19(11(3)28-22)12-4-6-13(23)7-5-12/h4-7,14-15,17-18H,8-9H2,1-3H3/t14-,15-,17-,18-/m0/s1
InChIKeyZXAOMJKVEMPICG-LAQRGFTBSA-N
MW412.94 g/mol
LogP5.25
Rot. Bonds2

About (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98336701) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98336701
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(Cl)cc4)c(C)s3)C(=O)[C@H]12
InChIInChI=1S/C22H21ClN2O2S/c1-10(2)16-14-8-9-15(16)18-17(14)20(26)25(21(18)27)22-24-19(11(3)28-22)12-4-6-13(23)7-5-12/h4-7,14-15,17-18H,8-9H2,1-3H3/t14-,15-,17-,18-/m0/s1
InChIKeyZXAOMJKVEMPICG-LAQRGFTBSA-N
XLogP5.25
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98336419
(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98335824
2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 56737882
(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98232303
(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902615
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 42917876
(1R,2R,6S,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7303207
(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98124505
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile
CID 98218431
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71886556
1-(4-chlorobenzoyl)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26291713

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98336701) is (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(Cl)cc4)c(C)s3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ZXAOMJKVEMPICG-LAQRGFTBSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-10(2)16-14-8-9-15(16)18-17(14)20(26)25(21(18)27)22-24-19(11(3)28-22)12-4-6-13(23)7-5-12/h4-7,14-15,17-18H,8-9H2,1-3H3/t14-,15-,17-,18-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 412.94 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).