N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C36H23N5O4S3 — CID 126000512

IUPACN-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(Sc3ccc(/C=C4\S/C(=N\c5ccccc5)N(c5ccccc5)C4=O)cc3[N+](=O)[O-])sc2c1)c1ccccc1
InChIInChI=1S/C36H23N5O4S3/c42-33(24-10-4-1-5-11-24)37-26-17-18-28-31(22-26)48-36(39-28)47-30-19-16-23(20-29(30)41(44)45)21-32-34(43)40(27-14-8-3-9-15-27)35(46-32)38-25-12-6-2-7-13-25/h1-22H,(H,37,42)/b32-21-,38-35-
InChIKeyXUDLUWFBSSQGFS-UFNURKCNSA-N
MW685.81 g/mol
LogP9.42
Rot. Bonds8

About N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 126000512) has the molecular formula C36H23N5O4S3 and a molecular weight of 685.81 g/mol. Its IUPAC name is N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID126000512
Molecular FormulaC36H23N5O4S3
Molecular Weight685.81 g/mol
Exact Mass685.09
IUPAC NameN-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESO=C(Nc1ccc2nc(Sc3ccc(/C=C4\S/C(=N\c5ccccc5)N(c5ccccc5)C4=O)cc3[N+](=O)[O-])sc2c1)c1ccccc1
InChIInChI=1S/C36H23N5O4S3/c42-33(24-10-4-1-5-11-24)37-26-17-18-28-31(22-26)48-36(39-28)47-30-19-16-23(20-29(30)41(44)45)21-32-34(43)40(27-14-8-3-9-15-27)35(46-32)38-25-12-6-2-7-13-25/h1-22H,(H,37,42)/b32-21-,38-35-
InChIKeyXUDLUWFBSSQGFS-UFNURKCNSA-N
XLogP9.42
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 126000512) is N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(Nc1ccc2nc(Sc3ccc(/C=C4\S/C(=N\c5ccccc5)N(c5ccccc5)C4=O)cc3[N+](=O)[O-])sc2c1)c1ccccc1.
What is the InChIKey of N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is XUDLUWFBSSQGFS-UFNURKCNSA-N. The full InChI is InChI=1S/C36H23N5O4S3/c42-33(24-10-4-1-5-11-24)37-26-17-18-28-31(22-26)48-36(39-28)47-30-19-16-23(20-29(30)41(44)45)21-32-34(43)40(27-14-8-3-9-15-27)35(46-32)38-25-12-6-2-7-13-25/h1-22H,(H,37,42)/b32-21-,38-35-.
What are the key properties of N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 685.81 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-nitro-4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 126000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).