(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C23H27FN4O3S — CID 11939741

IUPAC(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)c1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN4O3S/c1-27(2)16-9-7-15(8-10-16)26-23-28(12-13-3-5-14(24)6-4-13)19-20(30)18(29)11-17(22(25)31)21(19)32-23/h3-10,17-21,29-30H,11-12H2,1-2H3,(H2,25,31)/b26-23-/t17-,18+,19-,20-,21+/m0/s1
InChIKeyPEEYVEOLLPKCQY-YDJBGMTKSA-N
MW458.56 g/mol
LogP2.09
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11939741) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11939741
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)c1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN4O3S/c1-27(2)16-9-7-15(8-10-16)26-23-28(12-13-3-5-14(24)6-4-13)19-20(30)18(29)11-17(22(25)31)21(19)32-23/h3-10,17-21,29-30H,11-12H2,1-2H3,(H2,25,31)/b26-23-/t17-,18+,19-,20-,21+/m0/s1
InChIKeyPEEYVEOLLPKCQY-YDJBGMTKSA-N
XLogP2.09
TPSA102.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11939741) is (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)c1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is PEEYVEOLLPKCQY-YDJBGMTKSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-27(2)16-9-7-15(8-10-16)26-23-28(12-13-3-5-14(24)6-4-13)19-20(30)18(29)11-17(22(25)31)21(19)32-23/h3-10,17-21,29-30H,11-12H2,1-2H3,(H2,25,31)/b26-23-/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11939741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).