N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide

C16H15N3O3S2 — CID 46993886

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-18-19-16(24-10)23-8-4-7-17-14(20)12-9-11-5-2-3-6-13(11)22-15(12)21/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyNHWUXMSOYRRHJG-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.87
Rot. Bonds6

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide (PubChem CID 46993886) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
PubChem CID46993886
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-18-19-16(24-10)23-8-4-7-17-14(20)12-9-11-5-2-3-6-13(11)22-15(12)21/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyNHWUXMSOYRRHJG-UHFFFAOYSA-N
XLogP2.87
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110743007
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-oxochromene-3-carboxamide
CID 46514997
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23876792
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23934447
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
N-[(5-acetyl-6-methyl-2-pyridinyl)methyl]-2-oxochromene-3-carboxamide
CID 75435887

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide (CID 46993886) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide is Cc1nnc(SCCCNC(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide?
The InChIKey is NHWUXMSOYRRHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-10-18-19-16(24-10)23-8-4-7-17-14(20)12-9-11-5-2-3-6-13(11)22-15(12)21/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20).
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 46993886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).