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

C27H28N4O4S — CID 44716571

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(-c3ccccn3)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-35-19-11-9-18(10-12-19)30-27-31(23-24(33)22(32)14-20(26(28)34)25(23)36-27)15-16-5-7-17(8-6-16)21-4-2-3-13-29-21/h2-13,20,22-25,32-33H,14-15H2,1H3,(H2,28,34)/b30-27-/t20-,22+,23-,24-,25+/m0/s1
InChIKeyUMIWERQIKAOUMB-JEGHHXPDSA-N
MW504.61 g/mol
LogP2.96
Rot. Bonds6

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

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 44716571) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID44716571
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(-c3ccccn3)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-35-19-11-9-18(10-12-19)30-27-31(23-24(33)22(32)14-20(26(28)34)25(23)36-27)15-16-5-7-17(8-6-16)21-4-2-3-13-29-21/h2-13,20,22-25,32-33H,14-15H2,1H3,(H2,28,34)/b30-27-/t20-,22+,23-,24-,25+/m0/s1
InChIKeyUMIWERQIKAOUMB-JEGHHXPDSA-N
XLogP2.96
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 44716571) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2ccc(-c3ccccn3)cc2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is UMIWERQIKAOUMB-JEGHHXPDSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-35-19-11-9-18(10-12-19)30-27-31(23-24(33)22(32)14-20(26(28)34)25(23)36-27)15-16-5-7-17(8-6-16)21-4-2-3-13-29-21/h2-13,20,22-25,32-33H,14-15H2,1H3,(H2,28,34)/b30-27-/t20-,22+,23-,24-,25+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 44716571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).