(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C22H24ClN3O4S — CID 162807863

IUPAC(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(CN2/C(=N/c3ccc(Cl)cc3)S[C@H]3[C@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-26-18-19(28)17(27)10-16(21(24)29)20(18)31-22(26)25-14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)/b25-22-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyXBBDJNKURVJJHD-RXBSLJISSA-N
MW461.97 g/mol
LogP2.55
Rot. Bonds5

About (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162807863) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162807863
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(CN2/C(=N/c3ccc(Cl)cc3)S[C@H]3[C@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1
InChIInChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-26-18-19(28)17(27)10-16(21(24)29)20(18)31-22(26)25-14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)/b25-22-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyXBBDJNKURVJJHD-RXBSLJISSA-N
XLogP2.55
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941239
(3aS,4R,5R,7R,7aR)-2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941287
2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147953
3-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 73147203
(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(2-methylpropylimino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941182
3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147960
(3aS,4R,6R,7R,7aR)-1-[(4-fluorophenyl)methyl]-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 163168616
2-[2-(4-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 17382305
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 27904969
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4309602

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162807863) is (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(CN2/C(=N/c3ccc(Cl)cc3)S[C@H]3[C@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is XBBDJNKURVJJHD-RXBSLJISSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-30-15-8-2-12(3-9-15)11-26-18-19(28)17(27)10-16(21(24)29)20(18)31-22(26)25-14-6-4-13(23)5-7-14/h2-9,16-20,27-28H,10-11H2,1H3,(H2,24,29)/b25-22-/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162807863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).