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

C14H16ClN3O3S — CID 163146114

IUPAC(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C14H16ClN3O3S/c15-6-1-3-7(4-2-6)17-14-18-10-11(20)9(19)5-8(13(16)21)12(10)22-14/h1-4,8-12,19-20H,5H2,(H2,16,21)(H,17,18)/t8-,9+,10+,11-,12+/m0/s1
InChIKeyLQMGVAIARLXMTR-MTVMDMGHSA-N
MW341.82 g/mol
LogP0.82
Rot. Bonds2

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

(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163146114) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163146114
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C14H16ClN3O3S/c15-6-1-3-7(4-2-6)17-14-18-10-11(20)9(19)5-8(13(16)21)12(10)22-14/h1-4,8-12,19-20H,5H2,(H2,16,21)(H,17,18)/t8-,9+,10+,11-,12+/m0/s1
InChIKeyLQMGVAIARLXMTR-MTVMDMGHSA-N
XLogP0.82
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-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 (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163146114) is (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is NC(=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 (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is LQMGVAIARLXMTR-MTVMDMGHSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c15-6-1-3-7(4-2-6)17-14-18-10-11(20)9(19)5-8(13(16)21)12(10)22-14/h1-4,8-12,19-20H,5H2,(H2,16,21)(H,17,18)/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 341.82 g/mol, XLogP of 0.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163146114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).