(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H21ClFN3O3S — CID 11941174

IUPAC(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-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]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyNBWGAFSZNPLOBJ-NEZSUUKFSA-N
MW449.94 g/mol
LogP2.68
Rot. Bonds4

About (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11941174) has the molecular formula C21H21ClFN3O3S and a molecular weight of 449.94 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11941174
Molecular FormulaC21H21ClFN3O3S
Molecular Weight449.94 g/mol
Exact Mass449.10
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-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]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1
InChIInChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyNBWGAFSZNPLOBJ-NEZSUUKFSA-N
XLogP2.68
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,5R,7R,7aR)-2-(cyclohexylmethylimino)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941178
(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
(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-(cyclohexylmethyl)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941255
(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941234
(3aS,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 11941286
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941294
(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
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991427
[(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
CID 40781675
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11939741
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940069
(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941184

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11941174) is (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-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]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is NBWGAFSZNPLOBJ-NEZSUUKFSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S/c22-12-3-7-14(8-4-12)25-21-26(10-11-1-5-13(23)6-2-11)17-18(28)16(27)9-15(20(24)29)19(17)30-21/h1-8,15-19,27-28H,9-10H2,(H2,24,29)/b25-21-/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).