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

C18H13N5O5S2 — CID 23934447

IUPACN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)no1
InChIInChI=1S/C18H13N5O5S2/c1-9-6-13(23-28-9)19-14(24)8-29-18-22-21-17(30-18)20-15(25)11-7-10-4-2-3-5-12(10)27-16(11)26/h2-7H,8H2,1H3,(H,19,23,24)(H,20,21,25)
InChIKeyHAFKJHTVBUNWFO-UHFFFAOYSA-N
MW443.47 g/mol
LogP2.92
Rot. Bonds6

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

N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 23934447) has the molecular formula C18H13N5O5S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID23934447
Molecular FormulaC18H13N5O5S2
Molecular Weight443.47 g/mol
Exact Mass443.04
IUPAC NameN-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESCc1cc(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)no1
InChIInChI=1S/C18H13N5O5S2/c1-9-6-13(23-28-9)19-14(24)8-29-18-22-21-17(30-18)20-15(25)11-7-10-4-2-3-5-12(10)27-16(11)26/h2-7H,8H2,1H3,(H,19,23,24)(H,20,21,25)
InChIKeyHAFKJHTVBUNWFO-UHFFFAOYSA-N
XLogP2.92
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23876792
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23828340
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 44957901
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-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029264
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-oxochromene-3-carboxamide
CID 46993886
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
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-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 56766131
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromene-3-carboxamide
CID 1185919

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of 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) is N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is Cc1cc(NC(=O)CSc2nnc(NC(=O)c3cc4ccccc4oc3=O)s2)no1.
What is the InChIKey of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is HAFKJHTVBUNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5S2/c1-9-6-13(23-28-9)19-14(24)8-29-18-22-21-17(30-18)20-15(25)11-7-10-4-2-3-5-12(10)27-16(11)26/h2-7H,8H2,1H3,(H,19,23,24)(H,20,21,25).
What are the key properties of N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 23934447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).