N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

C21H20N4O2S3 — CID 16562980

IUPACN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCc1ccc(CSc2nnc(NC(=O)CCN3C(=O)CSc4ccccc43)s2)cc1
InChIInChI=1S/C21H20N4O2S3/c1-14-6-8-15(9-7-14)12-29-21-24-23-20(30-21)22-18(26)10-11-25-16-4-2-3-5-17(16)28-13-19(25)27/h2-9H,10-13H2,1H3,(H,22,23,26)
InChIKeyVEQPSJRQEQPEGU-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.61
Rot. Bonds7

About N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (PubChem CID 16562980) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
PubChem CID16562980
Molecular FormulaC21H20N4O2S3
Molecular Weight456.62 g/mol
Exact Mass456.07
IUPAC NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
SMILESCc1ccc(CSc2nnc(NC(=O)CCN3C(=O)CSc4ccccc43)s2)cc1
InChIInChI=1S/C21H20N4O2S3/c1-14-6-8-15(9-7-14)12-29-21-24-23-20(30-21)22-18(26)10-11-25-16-4-2-3-5-17(16)28-13-19(25)27/h2-9H,10-13H2,1H3,(H,22,23,26)
InChIKeyVEQPSJRQEQPEGU-UHFFFAOYSA-N
XLogP4.61
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide (CID 16562980) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is Cc1ccc(CSc2nnc(NC(=O)CCN3C(=O)CSc4ccccc43)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
The InChIKey is VEQPSJRQEQPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-14-6-8-15(9-7-14)12-29-21-24-23-20(30-21)22-18(26)10-11-25-16-4-2-3-5-17(16)28-13-19(25)27/h2-9H,10-13H2,1H3,(H,22,23,26).
What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide?
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide has a molecular weight of 456.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide is sourced from PubChem (CID 16562980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).