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

C28H21N3O3S2 — CID 15836821

IUPAC[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H21N3O3S2/c32-26(21-14-6-2-7-15-21)27-25(20-12-4-1-5-13-20)30(22-16-8-3-9-17-22)28(35-27)29-36-24-19-11-10-18-23(24)31(33)34/h1-19,25,27H/b29-28-/t25-,27+/m0/s1
InChIKeySYNLLGULQCZFGV-ARIWRIQGSA-N
MW511.63 g/mol
LogP7.20
Rot. Bonds7

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

[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone (PubChem CID 15836821) has the molecular formula C28H21N3O3S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone
PubChem CID15836821
Molecular FormulaC28H21N3O3S2
Molecular Weight511.63 g/mol
Exact Mass511.10
IUPAC Name[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H21N3O3S2/c32-26(21-14-6-2-7-15-21)27-25(20-12-4-1-5-13-20)30(22-16-8-3-9-17-22)28(35-27)29-36-24-19-11-10-18-23(24)31(33)34/h1-19,25,27H/b29-28-/t25-,27+/m0/s1
InChIKeySYNLLGULQCZFGV-ARIWRIQGSA-N
XLogP7.20
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.20
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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Related Compounds

[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836822
[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836823
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
CID 12729317
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
1-[(2-nitrophenyl)sulfanylamino]cyclobutane-1-carboxylic acid
CID 144522687
(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 6200519
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516

Frequently Asked Questions

What is the IUPAC name of [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The IUPAC name of [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone (CID 15836821) is [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The canonical SMILES for [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1S/C(=N\Sc2ccccc2[N+](=O)[O-])N(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The InChIKey is SYNLLGULQCZFGV-ARIWRIQGSA-N. The full InChI is InChI=1S/C28H21N3O3S2/c32-26(21-14-6-2-7-15-21)27-25(20-12-4-1-5-13-20)30(22-16-8-3-9-17-22)28(35-27)29-36-24-19-11-10-18-23(24)31(33)34/h1-19,25,27H/b29-28-/t25-,27+/m0/s1.
What are the key properties of [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone has a molecular weight of 511.63 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone is sourced from PubChem (CID 15836821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).