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

C29H23N3O3S2 — CID 15836822

IUPAC[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESCc1ccc(N2/C(=N/Sc3ccccc3[N+](=O)[O-])S[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-20-16-18-23(19-17-20)31-26(21-10-4-2-5-11-21)28(27(33)22-12-6-3-7-13-22)36-29(31)30-37-25-15-9-8-14-24(25)32(34)35/h2-19,26,28H,1H3/b30-29-/t26-,28+/m0/s1
InChIKeyRRTMIEREBOYJLL-CYLGNLLTSA-N
MW525.66 g/mol
LogP7.51
Rot. Bonds7

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

[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone (PubChem CID 15836822) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
PubChem CID15836822
Molecular FormulaC29H23N3O3S2
Molecular Weight525.66 g/mol
Exact Mass525.12
IUPAC Name[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
SMILESCc1ccc(N2/C(=N/Sc3ccccc3[N+](=O)[O-])S[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H23N3O3S2/c1-20-16-18-23(19-17-20)31-26(21-10-4-2-5-11-21)28(27(33)22-12-6-3-7-13-22)36-29(31)30-37-25-15-9-8-14-24(25)32(34)35/h2-19,26,28H,1H3/b30-29-/t26-,28+/m0/s1
InChIKeyRRTMIEREBOYJLL-CYLGNLLTSA-N
XLogP7.51
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 57.51
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)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836821
[(2Z,4S,5R)-3-(3-chlorophenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836823
[(3R,4R)-2-(4-methylphenyl)-1,1-dioxo-3-phenylthiazetidin-4-yl]-phenylmethanone
CID 7315258
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
CID 39920908
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
CID 12729317
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
CID 71382967
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
CID 3124381

Frequently Asked Questions

What is the IUPAC name of [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The IUPAC name of [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone (CID 15836822) is [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone.
What is the SMILES notation for [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The canonical SMILES for [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone is Cc1ccc(N2/C(=N/Sc3ccccc3[N+](=O)[O-])S[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
The InChIKey is RRTMIEREBOYJLL-CYLGNLLTSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-20-16-18-23(19-17-20)31-26(21-10-4-2-5-11-21)28(27(33)22-12-6-3-7-13-22)36-29(31)30-37-25-15-9-8-14-24(25)32(34)35/h2-19,26,28H,1H3/b30-29-/t26-,28+/m0/s1.
What are the key properties of [(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone?
[(2Z,4S,5R)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone has a molecular weight of 525.66 g/mol, XLogP of 7.51, 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-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylimino-4-phenyl-1,3-thiazolidin-5-yl]-phenylmethanone is sourced from PubChem (CID 15836822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).