methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate

C29H23N5S2 — CID 11839834

IUPACmethyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
SMILESCSC(=N\c1ccccc1)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H23N5S2/c1-35-28(32-24-18-10-4-11-19-24)33-29-34(25-20-12-5-13-21-25)26(30-22-14-6-2-7-15-22)27(36-29)31-23-16-8-3-9-17-23/h2-21H,1H3/b30-26+,31-27-,32-28-,33-29-
InChIKeyNUSGPWBKDFITLT-HXHOTZNRSA-N
MW505.67 g/mol
LogP8.11
Rot. Bonds4

About methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate

methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate (PubChem CID 11839834) has the molecular formula C29H23N5S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate.

Molecular Properties

Compound Namemethyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
PubChem CID11839834
Molecular FormulaC29H23N5S2
Molecular Weight505.67 g/mol
Exact Mass505.14
IUPAC Namemethyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
SMILESCSC(=N\c1ccccc1)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H23N5S2/c1-35-28(32-24-18-10-4-11-19-24)33-29-34(25-20-12-5-13-21-25)26(30-22-14-6-2-7-15-22)27(36-29)31-23-16-8-3-9-17-23/h2-21H,1H3/b30-26+,31-27-,32-28-,33-29-
InChIKeyNUSGPWBKDFITLT-HXHOTZNRSA-N
XLogP8.11
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The IUPAC name of methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate (CID 11839834) is methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate.
What is the SMILES notation for methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The canonical SMILES for methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate is CSC(=N\c1ccccc1)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1.
What is the InChIKey of methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
The InChIKey is NUSGPWBKDFITLT-HXHOTZNRSA-N. The full InChI is InChI=1S/C29H23N5S2/c1-35-28(32-24-18-10-4-11-19-24)33-29-34(25-20-12-5-13-21-25)26(30-22-14-6-2-7-15-22)27(36-29)31-23-16-8-3-9-17-23/h2-21H,1H3/b30-26+,31-27-,32-28-,33-29-.
What are the key properties of methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate?
methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate has a molecular weight of 505.67 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate is sourced from PubChem (CID 11839834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).