1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C19H15N3OS3 — CID 2450302

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H15N3OS3/c1-12-17(14-9-5-6-10-15(14)20-12)16(23)11-25-18-21-22(19(24)26-18)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3
InChIKeyPOOYMBKHHWNHGE-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.43
Rot. Bonds5

About 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2450302) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID2450302
Molecular FormulaC19H15N3OS3
Molecular Weight397.55 g/mol
Exact Mass397.04
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C19H15N3OS3/c1-12-17(14-9-5-6-10-15(14)20-12)16(23)11-25-18-21-22(19(24)26-18)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3
InChIKeyPOOYMBKHHWNHGE-UHFFFAOYSA-N
XLogP5.43
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 2450302) is 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is POOYMBKHHWNHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS3/c1-12-17(14-9-5-6-10-15(14)20-12)16(23)11-25-18-21-22(19(24)26-18)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 397.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2450302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).