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

C22H18N4O4S2 — CID 23876792

IUPACN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)c1
InChIInChI=1S/C22H18N4O4S2/c1-12-7-8-13(2)16(9-12)23-18(27)11-31-22-26-25-21(32-22)24-19(28)15-10-14-5-3-4-6-17(14)30-20(15)29/h3-10H,11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyQISJAXBJIYEHOM-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.24
Rot. Bonds6

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

N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 23876792) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID23876792
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC NameN-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)c1
InChIInChI=1S/C22H18N4O4S2/c1-12-7-8-13(2)16(9-12)23-18(27)11-31-22-26-25-21(32-22)24-19(28)15-10-14-5-3-4-6-17(14)30-20(15)29/h3-10H,11H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyQISJAXBJIYEHOM-UHFFFAOYSA-N
XLogP4.24
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23828340
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-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4638620
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
4-bromo-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3574633
(E)-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 6271100
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 44957901
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 23969400
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 5055524
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
CID 46993886

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide (CID 23876792) is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)c1.
What is the InChIKey of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is QISJAXBJIYEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-12-7-8-13(2)16(9-12)23-18(27)11-31-22-26-25-21(32-22)24-19(28)15-10-14-5-3-4-6-17(14)30-20(15)29/h3-10H,11H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 23876792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).