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

C22H24ClN3O3S — CID 25390539

IUPAC(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C22H24ClN3O3S/c1-26(12-13-5-3-2-4-6-13)21(29)16-11-17(27)19(28)18-20(16)30-22(25-18)24-15-9-7-14(23)8-10-15/h2-10,16-20,27-28H,11-12H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDFKCIHNUTVGGBB-LJDSDSDDSA-N
MW445.97 g/mol
LogP2.99
Rot. Bonds4

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

(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 25390539) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID25390539
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C22H24ClN3O3S/c1-26(12-13-5-3-2-4-6-13)21(29)16-11-17(27)19(28)18-20(16)30-22(25-18)24-15-9-7-14(23)8-10-15/h2-10,16-20,27-28H,11-12H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDFKCIHNUTVGGBB-LJDSDSDDSA-N
XLogP2.99
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-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)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 25390539) is (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is DFKCIHNUTVGGBB-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-26(12-13-5-3-2-4-6-13)21(29)16-11-17(27)19(28)18-20(16)30-22(25-18)24-15-9-7-14(23)8-10-15/h2-10,16-20,27-28H,11-12H2,1H3,(H,24,25)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 2.99, 4 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)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 25390539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).