(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

C14H16Cl2N2O3S — CID 134139191

IUPAC(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)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\Cc3ccc(Cl)cc3Cl)N12
InChIInChI=1S/C14H16Cl2N2O3S/c15-8-2-1-7(9(16)3-8)4-17-14-18-10(5-19)12(20)13(21)11(18)6-22-14/h1-3,10-13,19-21H,4-6H2/b17-14-/t10-,11-,12-,13-/m0/s1
InChIKeyDPNSXZDJBUKBJF-YLQSAFHLSA-N
MW363.27 g/mol
LogP1.36
Rot. Bonds3

About (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol

(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (PubChem CID 134139191) has the molecular formula C14H16Cl2N2O3S and a molecular weight of 363.27 g/mol. Its IUPAC name is (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
PubChem CID134139191
Molecular FormulaC14H16Cl2N2O3S
Molecular Weight363.27 g/mol
Exact Mass362.03
IUPAC Name(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)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\Cc3ccc(Cl)cc3Cl)N12
InChIInChI=1S/C14H16Cl2N2O3S/c15-8-2-1-7(9(16)3-8)4-17-14-18-10(5-19)12(20)13(21)11(18)6-22-14/h1-3,10-13,19-21H,4-6H2/b17-14-/t10-,11-,12-,13-/m0/s1
InChIKeyDPNSXZDJBUKBJF-YLQSAFHLSA-N
XLogP1.36
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

(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
(5S,6S,7S,7aR)-3-hexylimino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol
CID 134151934
dideuterio-(2,4-dichlorophenyl)methanol
CID 71751981
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
1-(2,4-dichlorophenyl)-N-methoxypropan-2-imine
CID 76787514
3-(cyclopropylmethyl)-N-(2,4-dichlorophenyl)-1,3-thiazolidin-2-imine
CID 18316095
2-(2,4-dichlorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanol
CID 115386317

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol (CID 134139191) is (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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\Cc3ccc(Cl)cc3Cl)N12.
What is the InChIKey of (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
The InChIKey is DPNSXZDJBUKBJF-YLQSAFHLSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3S/c15-8-2-1-7(9(16)3-8)4-17-14-18-10(5-19)12(20)13(21)11(18)6-22-14/h1-3,10-13,19-21H,4-6H2/b17-14-/t10-,11-,12-,13-/m0/s1.
What are the key properties of (5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol?
(5S,6S,7S,7aR)-3-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol has a molecular weight of 363.27 g/mol, XLogP of 1.36, 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-[(2,4-dichlorophenyl)methylimino]-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-diol is sourced from PubChem (CID 134139191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).