4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H24N4O4S — CID 74714165

IUPAC4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\SC3C(C(N)=O)CC(O)C(O)C3N2Cc2ccccn2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-14-7-5-12(6-8-14)24-21-25(11-13-4-2-3-9-23-13)17-18(27)16(26)10-15(20(22)28)19(17)30-21/h2-9,15-19,26-27H,10-11H2,1H3,(H2,22,28)/b24-21-
InChIKeyMRECQQMAZFNIDG-FLFQWRMESA-N
MW428.51 g/mol
LogP1.29
Rot. Bonds5

About 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74714165) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74714165
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc(/N=C2\SC3C(C(N)=O)CC(O)C(O)C3N2Cc2ccccn2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-14-7-5-12(6-8-14)24-21-25(11-13-4-2-3-9-23-13)17-18(27)16(26)10-15(20(22)28)19(17)30-21/h2-9,15-19,26-27H,10-11H2,1H3,(H2,22,28)/b24-21-
InChIKeyMRECQQMAZFNIDG-FLFQWRMESA-N
XLogP1.29
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.29
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)-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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780818
4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736894
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163291
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40721801
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40721803
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 40780803
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780804
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780812
(3aS,4R,5R,7R,7aR)-2-(1,3-Benzodioxol-5-ylamino)-3a,4,5,6,7,7a-hexahydro-4,5-dihydroxy-N-(3-pyridinylmethyl)-7-benzothiazolecarboxamide
CID 40780817
4,5-Dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74714166
6,7-dihydroxy-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736879

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74714165) is 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COc1ccc(/N=C2\SC3C(C(N)=O)CC(O)C(O)C3N2Cc2ccccn2)cc1.
What is the InChIKey of 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MRECQQMAZFNIDG-FLFQWRMESA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-14-7-5-12(6-8-14)24-21-25(11-13-4-2-3-9-23-13)17-18(27)16(26)10-15(20(22)28)19(17)30-21/h2-9,15-19,26-27H,10-11H2,1H3,(H2,22,28)/b24-21-.
What are the key properties of 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 74714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).