(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

C14H17ClN2O3S — CID 134139675

IUPAC(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N\Cc3ccccc3Cl)N12
InChIInChI=1S/C14H17ClN2O3S/c15-9-4-2-1-3-8(9)5-16-14-17-10(6-18)12(19)13(20)11(17)7-21-14/h1-4,10-13,18-20H,5-7H2/b16-14-/t10-,11-,12-,13-/m0/s1
InChIKeyLVKUIKBFSRJPQD-WOIIQZHJSA-N
MW328.82 g/mol
LogP0.71
Rot. Bonds3

About (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (PubChem CID 134139675) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
PubChem CID134139675
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
SMILESOC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N\Cc3ccccc3Cl)N12
InChIInChI=1S/C14H17ClN2O3S/c15-9-4-2-1-3-8(9)5-16-14-17-10(6-18)12(19)13(20)11(17)7-21-14/h1-4,10-13,18-20H,5-7H2/b16-14-/t10-,11-,12-,13-/m0/s1
InChIKeyLVKUIKBFSRJPQD-WOIIQZHJSA-N
XLogP0.71
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 50.71
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 (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The IUPAC name of (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (CID 134139675) is (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol.
What is the SMILES notation for (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The canonical SMILES for (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N\Cc3ccccc3Cl)N12.
What is the InChIKey of (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The InChIKey is LVKUIKBFSRJPQD-WOIIQZHJSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-9-4-2-1-3-8(9)5-16-14-17-10(6-18)12(19)13(20)11(17)7-21-14/h1-4,10-13,18-20H,5-7H2/b16-14-/t10-,11-,12-,13-/m0/s1.
What are the key properties of (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
(5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol has a molecular weight of 328.82 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,7aR)-3-[(2-chlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is sourced from PubChem (CID 134139675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).