[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone

C28H20ClN3O3S2 — CID 15836823

IUPAC[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2cccc(Cl)c2)[C@H]1c1ccccc1
InChIInChI=1S/C28H20ClN3O3S2/c29-21-14-9-15-22(18-21)31-25(19-10-3-1-4-11-19)27(26(33)20-12-5-2-6-13-20)36-28(31)30-37-24-17-8-7-16-23(24)32(34)35/h1-18,25,27H/b30-28-/t25-,27+/m0/s1
InChIKeyKMTGMUWRMCXWLW-QKVPFGTHSA-N
MW546.07 g/mol
LogP7.86
Rot. Bonds7

About [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone

[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone (PubChem CID 15836823) has the molecular formula C28H20ClN3O3S2 and a molecular weight of 546.07 g/mol. Its IUPAC name is [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
PubChem CID15836823
Molecular FormulaC28H20ClN3O3S2
Molecular Weight546.07 g/mol
Exact Mass545.06
IUPAC Name[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2cccc(Cl)c2)[C@H]1c1ccccc1
InChIInChI=1S/C28H20ClN3O3S2/c29-21-14-9-15-22(18-21)31-25(19-10-3-1-4-11-19)27(26(33)20-12-5-2-6-13-20)36-28(31)30-37-24-17-8-7-16-23(24)32(34)35/h1-18,25,27H/b30-28-/t25-,27+/m0/s1
InChIKeyKMTGMUWRMCXWLW-QKVPFGTHSA-N
XLogP7.86
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 57.86
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The IUPAC name of [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone (CID 15836823) is [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The canonical SMILES for [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2cccc(Cl)c2)[C@H]1c1ccccc1.
What is the InChIKey of [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The InChIKey is KMTGMUWRMCXWLW-QKVPFGTHSA-N. The full InChI is InChI=1S/C28H20ClN3O3S2/c29-21-14-9-15-22(18-21)31-25(19-10-3-1-4-11-19)27(26(33)20-12-5-2-6-13-20)36-28(31)30-37-24-17-8-7-16-23(24)32(34)35/h1-18,25,27H/b30-28-/t25-,27+/m0/s1.
What are the key properties of [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone has a molecular weight of 546.07 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone is sourced from PubChem (CID 15836823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).