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

C18H19N3O3S — CID 108754392

IUPAC(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nc(-c2ccc3c(c2)C(NC(C)=O)CCO3)cs1
InChIInChI=1S/C18H19N3O3S/c1-3-4-17(23)21-18-20-15(10-25-18)12-5-6-16-13(9-12)14(7-8-24-16)19-11(2)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)/b4-3+
InChIKeyYPTSUVZWUZENRX-ONEGZZNKSA-N
MW357.44 g/mol
LogP3.28
Rot. Bonds4

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

(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide (PubChem CID 108754392) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
PubChem CID108754392
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1nc(-c2ccc3c(c2)C(NC(C)=O)CCO3)cs1
InChIInChI=1S/C18H19N3O3S/c1-3-4-17(23)21-18-20-15(10-25-18)12-5-6-16-13(9-12)14(7-8-24-16)19-11(2)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)/b4-3+
InChIKeyYPTSUVZWUZENRX-ONEGZZNKSA-N
XLogP3.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-(4-methoxyphenyl)prop-2-enamide
CID 108754442
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]-2-methoxyacetamide
CID 108730892
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloropropanamide
CID 108730854
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]butanamide
CID 108730853
N-[6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 52983828
N-[6-[2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108773181
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-(1-adamantyl)acetamide
CID 108754425
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]-3,4-dimethoxybenzamide
CID 108754399
N-[6-[2-[(4-acetamidophenyl)sulfonylamino]-1,3-thiazol-4-yl]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 108781109

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]but-2-enamide?
The IUPAC name of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide (CID 108754392) is (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-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]but-2-enamide?
The canonical SMILES for (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide is C/C=C/C(=O)Nc1nc(-c2ccc3c(c2)C(NC(C)=O)CCO3)cs1.
What is the InChIKey of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide?
The InChIKey is YPTSUVZWUZENRX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-4-17(23)21-18-20-15(10-25-18)12-5-6-16-13(9-12)14(7-8-24-16)19-11(2)22/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)(H,20,21,23)/b4-3+.
What are the key properties of (E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide?
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide has a molecular weight of 357.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]but-2-enamide is sourced from PubChem (CID 108754392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).