N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C23H21N3O3S — CID 52706882

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Nc3nnc(C(C)(C)C)s3)cccc2c1=O
InChIInChI=1S/C23H21N3O3S/c1-13-17(27)15-11-8-12-16(19(15)29-18(13)14-9-6-5-7-10-14)20(28)24-22-26-25-21(30-22)23(2,3)4/h5-12H,1-4H3,(H,24,26,28)
InChIKeySQUIPHPVXQWXCI-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.17
Rot. Bonds3

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 52706882) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID52706882
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)Nc3nnc(C(C)(C)C)s3)cccc2c1=O
InChIInChI=1S/C23H21N3O3S/c1-13-17(27)15-11-8-12-16(19(15)29-18(13)14-9-6-5-7-10-14)20(28)24-22-26-25-21(30-22)23(2,3)4/h5-12H,1-4H3,(H,24,26,28)
InChIKeySQUIPHPVXQWXCI-UHFFFAOYSA-N
XLogP5.17
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
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3-methyl-N-(3-methyl-2-pyridinyl)-4-oxo-2-phenylchromene-8-carboxamide
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N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
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CID 30134890
N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
3-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 78890315
N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970
3-methyl-N-[4-methyl-2-(methylcarbamoyl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 167935390
3-methyl-4-oxo-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)chromene-8-carboxamide
CID 71701538
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875
2-hydroxy-3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 52706882) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)Nc3nnc(C(C)(C)C)s3)cccc2c1=O.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is SQUIPHPVXQWXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-17(27)15-11-8-12-16(19(15)29-18(13)14-9-6-5-7-10-14)20(28)24-22-26-25-21(30-22)23(2,3)4/h5-12H,1-4H3,(H,24,26,28).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 52706882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).