2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C18H19N5OS2 — CID 16601423

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H19N5OS2/c1-11-5-4-6-12(9-11)16-21-22-18(25)23(16)10-15(24)20-17-19-13-7-2-3-8-14(13)26-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,22,25)(H,19,20,24)
InChIKeyCJTBBDDSZCQNDW-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.89
Rot. Bonds4

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16601423) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID16601423
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H19N5OS2/c1-11-5-4-6-12(9-11)16-21-22-18(25)23(16)10-15(24)20-17-19-13-7-2-3-8-14(13)26-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,22,25)(H,19,20,24)
InChIKeyCJTBBDDSZCQNDW-UHFFFAOYSA-N
XLogP3.89
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 56503323
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 60551455
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547798
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 86924851
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42118305
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789
N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 30795414
N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86860304
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 16601423) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is CJTBBDDSZCQNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-11-5-4-6-12(9-11)16-21-22-18(25)23(16)10-15(24)20-17-19-13-7-2-3-8-14(13)26-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,22,25)(H,19,20,24).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 385.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16601423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).