(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C24H23N3O4S — CID 108754442

IUPAC(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15(28)25-20-11-12-31-22-9-6-17(13-19(20)22)21-14-32-24(26-21)27-23(29)10-5-16-3-7-18(30-2)8-4-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,25,28)(H,26,27,29)/b10-5+
InChIKeyZXWXALJMRYWDBE-BJMVGYQFSA-N
MW449.53 g/mol
LogP4.43
Rot. Bonds6

About (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108754442) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID108754442
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1
InChIInChI=1S/C24H23N3O4S/c1-15(28)25-20-11-12-31-22-9-6-17(13-19(20)22)21-14-32-24(26-21)27-23(29)10-5-16-3-7-18(30-2)8-4-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,25,28)(H,26,27,29)/b10-5+
InChIKeyZXWXALJMRYWDBE-BJMVGYQFSA-N
XLogP4.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754392
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)propanamide
CID 108730868
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 108730892
N-[6-[2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781116
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 108754399
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 108730842
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]butanamide
CID 108730853
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloropropanamide
CID 108730854
N-[6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 52983828
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 108730820
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108730891
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 108754442) is (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)C(NC(C)=O)CCO4)cs2)cc1.
What is the InChIKey of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZXWXALJMRYWDBE-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15(28)25-20-11-12-31-22-9-6-17(13-19(20)22)21-14-32-24(26-21)27-23(29)10-5-16-3-7-18(30-2)8-4-16/h3-10,13-14,20H,11-12H2,1-2H3,(H,25,28)(H,26,27,29)/b10-5+.
What are the key properties of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 449.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108754442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).