2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

C19H18N6OS2 — CID 2544065

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)/N=c2\sc3ccccc3n2C)c1
InChIInChI=1S/C19H18N6OS2/c1-12-8-9-13(2)15(10-12)25-19(21-22-23-25)27-11-17(26)20-18-24(3)14-6-4-5-7-16(14)28-18/h4-10H,11H2,1-3H3/b20-18-
InChIKeyOWFPKCWYPIXIAT-ZZEZOPTASA-N
MW410.53 g/mol
LogP3.05
Rot. Bonds4

About 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 2544065) has the molecular formula C19H18N6OS2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID2544065
Molecular FormulaC19H18N6OS2
Molecular Weight410.53 g/mol
Exact Mass410.10
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)/N=c2\sc3ccccc3n2C)c1
InChIInChI=1S/C19H18N6OS2/c1-12-8-9-13(2)15(10-12)25-19(21-22-23-25)27-11-17(26)20-18-24(3)14-6-4-5-7-16(14)28-18/h4-10H,11H2,1-3H3/b20-18-
InChIKeyOWFPKCWYPIXIAT-ZZEZOPTASA-N
XLogP3.05
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide (CID 2544065) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)/N=c2\sc3ccccc3n2C)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is OWFPKCWYPIXIAT-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H18N6OS2/c1-12-8-9-13(2)15(10-12)25-19(21-22-23-25)27-11-17(26)20-18-24(3)14-6-4-5-7-16(14)28-18/h4-10H,11H2,1-3H3/b20-18-.
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 410.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 2544065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).