2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H25N3O5S — CID 73147953

IUPAC2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(CN2/C(=N/Cc3ccco3)SC3C(C(N)=O)CC(O)C(O)C32)cc1
InChIInChI=1S/C21H25N3O5S/c1-28-13-6-4-12(5-7-13)11-24-17-18(26)16(25)9-15(20(22)27)19(17)30-21(24)23-10-14-3-2-8-29-14/h2-8,15-19,25-26H,9-11H2,1H3,(H2,22,27)/b23-21-
InChIKeyOQKSXSNCLJQKAQ-LNVKXUELSA-N
MW431.51 g/mol
LogP1.36
Rot. Bonds6

About 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 73147953) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID73147953
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(CN2/C(=N/Cc3ccco3)SC3C(C(N)=O)CC(O)C(O)C32)cc1
InChIInChI=1S/C21H25N3O5S/c1-28-13-6-4-12(5-7-13)11-24-17-18(26)16(25)9-15(20(22)27)19(17)30-21(24)23-10-14-3-2-8-29-14/h2-8,15-19,25-26H,9-11H2,1H3,(H2,22,27)/b23-21-
InChIKeyOQKSXSNCLJQKAQ-LNVKXUELSA-N
XLogP1.36
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(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-(4-chlorophenyl)-6,7-dihydroxy-1-[(4-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 73147203
(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
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163126505
2-(furan-2-ylmethyl)-4-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-3-oxo-1H-isoindole-1-carboxylic acid
CID 176715934
1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3731735
N,N-bis(furan-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 52548109

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 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) is 2-(furan-2-ylmethylimino)-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 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(CN2/C(=N/Cc3ccco3)SC3C(C(N)=O)CC(O)C(O)C32)cc1.
What is the InChIKey of 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is OQKSXSNCLJQKAQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-28-13-6-4-12(5-7-13)11-24-17-18(26)16(25)9-15(20(22)27)19(17)30-21(24)23-10-14-3-2-8-29-14/h2-8,15-19,25-26H,9-11H2,1H3,(H2,22,27)/b23-21-.
What are the key properties of 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylimino)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 73147953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).