(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

C21H28ClN3O3S — CID 11941255

IUPAC(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
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2CC1CCCCC1
InChIInChI=1S/C21H28ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25(11-12-4-2-1-3-5-12)17-18(27)16(26)10-15(20(23)28)19(17)29-21/h6-9,12,15-19,26-27H,1-5,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBMDNEKFOOIBWGI-ZJQYEIQWSA-N
MW437.99 g/mol
LogP2.92
Rot. Bonds4

About (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

(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 (PubChem CID 11941255) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11941255
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name(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
SMILESNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2CC1CCCCC1
InChIInChI=1S/C21H28ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25(11-12-4-2-1-3-5-12)17-18(27)16(26)10-15(20(23)28)19(17)29-21/h6-9,12,15-19,26-27H,1-5,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1
InChIKeyBMDNEKFOOIBWGI-ZJQYEIQWSA-N
XLogP2.92
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2CC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is BMDNEKFOOIBWGI-ZJQYEIQWSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25(11-12-4-2-1-3-5-12)17-18(27)16(26)10-15(20(23)28)19(17)29-21/h6-9,12,15-19,26-27H,1-5,10-11H2,(H2,23,28)/b24-21-/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.99 g/mol, XLogP of 2.92, 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-(cyclohexylmethyl)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11941255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).