(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H27N3O6S — CID 40780691

IUPAC(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cc(OC)cc(OC)c3)S[C@@H]21
InChIInChI=1S/C19H27N3O6S/c1-26-5-4-20-18(25)13-9-14(23)16(24)15-17(13)29-19(22-15)21-10-6-11(27-2)8-12(7-10)28-3/h6-8,13-17,23-24H,4-5,9H2,1-3H3,(H,20,25)(H,21,22)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyJWZRPTNXAVIZIW-BQJWPVKWSA-N
MW425.51 g/mol
LogP0.46
Rot. Bonds7

About (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780691) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780691
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cc(OC)cc(OC)c3)S[C@@H]21
InChIInChI=1S/C19H27N3O6S/c1-26-5-4-20-18(25)13-9-14(23)16(24)15-17(13)29-19(22-15)21-10-6-11(27-2)8-12(7-10)28-3/h6-8,13-17,23-24H,4-5,9H2,1-3H3,(H,20,25)(H,21,22)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyJWZRPTNXAVIZIW-BQJWPVKWSA-N
XLogP0.46
TPSA121.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780691) is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cc(OC)cc(OC)c3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is JWZRPTNXAVIZIW-BQJWPVKWSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-26-5-4-20-18(25)13-9-14(23)16(24)15-17(13)29-19(22-15)21-10-6-11(27-2)8-12(7-10)28-3/h6-8,13-17,23-24H,4-5,9H2,1-3H3,(H,20,25)(H,21,22)/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).