(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide

C15H14N2O3S2 — CID 16850005

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCSCc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H14N2O3S2/c1-21-7-11-8-22-15(16-11)17-14(18)5-3-10-2-4-12-13(6-10)20-9-19-12/h2-6,8H,7,9H2,1H3,(H,16,17,18)/b5-3+
InChIKeyRGMILLINEUZNNZ-HWKANZROSA-N
MW334.42 g/mol
LogP3.39
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 16850005) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID16850005
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCSCc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H14N2O3S2/c1-21-7-11-8-22-15(16-11)17-14(18)5-3-10-2-4-12-13(6-10)20-9-19-12/h2-6,8H,7,9H2,1H3,(H,16,17,18)/b5-3+
InChIKeyRGMILLINEUZNNZ-HWKANZROSA-N
XLogP3.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7915478
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 55492639

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 16850005) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide is CSCc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is RGMILLINEUZNNZ-HWKANZROSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-21-7-11-8-22-15(16-11)17-14(18)5-3-10-2-4-12-13(6-10)20-9-19-12/h2-6,8H,7,9H2,1H3,(H,16,17,18)/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 16850005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).