2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide

C14H11N3O3S2 — CID 4282626

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3oc(=O)ccc3c2)s1
InChIInChI=1S/C14H11N3O3S2/c1-8-16-17-14(22-8)21-7-12(18)15-10-3-4-11-9(6-10)2-5-13(19)20-11/h2-6H,7H2,1H3,(H,15,18)
InChIKeyGSJXWBKXSVJBSK-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.68
Rot. Bonds4

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide (PubChem CID 4282626) has the molecular formula C14H11N3O3S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
PubChem CID4282626
Molecular FormulaC14H11N3O3S2
Molecular Weight333.39 g/mol
Exact Mass333.02
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3oc(=O)ccc3c2)s1
InChIInChI=1S/C14H11N3O3S2/c1-8-16-17-14(22-8)21-7-12(18)15-10-3-4-11-9(6-10)2-5-13(19)20-11/h2-6H,7H2,1H3,(H,15,18)
InChIKeyGSJXWBKXSVJBSK-UHFFFAOYSA-N
XLogP2.68
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3H-benzimidazol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6472025
2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 3864431
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 4298735
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 55979578
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
(2-oxochromen-6-yl)carbamic acid
CID 18427920
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 4026797
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3913044
2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3668874
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 606943
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 51141795

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide (CID 4282626) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide is Cc1nnc(SCC(=O)Nc2ccc3oc(=O)ccc3c2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
The InChIKey is GSJXWBKXSVJBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S2/c1-8-16-17-14(22-8)21-7-12(18)15-10-3-4-11-9(6-10)2-5-13(19)20-11/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxochromen-6-yl)acetamide is sourced from PubChem (CID 4282626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).