3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine

C13H11ClN4O2S2 — CID 46236537

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESO=[N+]([O-])c1cccc(/N=C2\SCCN2Cc2cnc(Cl)s2)c1
InChIInChI=1S/C13H11ClN4O2S2/c14-12-15-7-11(22-12)8-17-4-5-21-13(17)16-9-2-1-3-10(6-9)18(19)20/h1-3,6-7H,4-5,8H2/b16-13-
InChIKeySAEPOFZMQITHEY-SSZFMOIBSA-N
MW354.84 g/mol
LogP3.94
Rot. Bonds4

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine (PubChem CID 46236537) has the molecular formula C13H11ClN4O2S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
PubChem CID46236537
Molecular FormulaC13H11ClN4O2S2
Molecular Weight354.84 g/mol
Exact Mass354.00
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
SMILESO=[N+]([O-])c1cccc(/N=C2\SCCN2Cc2cnc(Cl)s2)c1
InChIInChI=1S/C13H11ClN4O2S2/c14-12-15-7-11(22-12)8-17-4-5-21-13(17)16-9-2-1-3-10(6-9)18(19)20/h1-3,6-7H,4-5,8H2/b16-13-
InChIKeySAEPOFZMQITHEY-SSZFMOIBSA-N
XLogP3.94
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidin-2-imine
CID 10198562
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
bis(3-nitrophenyl)diazene
CID 10858607
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 136985349
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3,5-thiadiazinan-4-ylidene]nitramide
CID 177454770
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
N-(4-chlorophenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-2-imine
CID 24788545
2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole
CID 175050865
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine (CID 46236537) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine is O=[N+]([O-])c1cccc(/N=C2\SCCN2Cc2cnc(Cl)s2)c1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine?
The InChIKey is SAEPOFZMQITHEY-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H11ClN4O2S2/c14-12-15-7-11(22-12)8-17-4-5-21-13(17)16-9-2-1-3-10(6-9)18(19)20/h1-3,6-7H,4-5,8H2/b16-13-.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine has a molecular weight of 354.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 46236537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).