N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C24H18N4O3S — CID 98614276

IUPACN-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESC/C(N)=C(\C#N)c1csc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)n1
InChIInChI=1S/C24H18N4O3S/c1-13-20(29)16-9-6-10-17(22(16)31-21(13)15-7-4-3-5-8-15)23(30)28-24-27-19(12-32-24)18(11-25)14(2)26/h3-10,12H,26H2,1-2H3,(H,27,28,30)/b18-14-
InChIKeyCDEMVDDEAZYNTO-JXAWBTAJSA-N
MW442.50 g/mol
LogP4.69
Rot. Bonds4

About N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 98614276) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID98614276
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC NameN-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESC/C(N)=C(\C#N)c1csc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)n1
InChIInChI=1S/C24H18N4O3S/c1-13-20(29)16-9-6-10-17(22(16)31-21(13)15-7-4-3-5-8-15)23(30)28-24-27-19(12-32-24)18(11-25)14(2)26/h3-10,12H,26H2,1-2H3,(H,27,28,30)/b18-14-
InChIKeyCDEMVDDEAZYNTO-JXAWBTAJSA-N
XLogP4.69
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-oxo-2-phenyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]chromene-8-carboxamide
CID 30134890
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CID 52706882
N-(4-carbamoylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8884598
3-methyl-N-(3-methyl-2-pyridinyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 42537286
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CID 71701538
N-(5-fluoro-2-methylphenyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 9097604
3-methyl-N-(2-methylcyclobutyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 166200068
3-methyl-N-[4-methyl-2-(methylcarbamoyl)phenyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 167935390
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8701875
3-methyl-N-(2-methylcyclopentyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 166196179
N-[4-(cyclopropylcarbamoyl)phenyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 46553863

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 98614276) is N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is C/C(N)=C(\C#N)c1csc(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)n1.
What is the InChIKey of N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is CDEMVDDEAZYNTO-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-13-20(29)16-9-6-10-17(22(16)31-21(13)15-7-4-3-5-8-15)23(30)28-24-27-19(12-32-24)18(11-25)14(2)26/h3-10,12H,26H2,1-2H3,(H,27,28,30)/b18-14-.
What are the key properties of N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-amino-1-cyanoprop-1-enyl]-1,3-thiazol-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 98614276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).