4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide

C16H17N3O4S — CID 47085141

IUPAC4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2csc(C)n2)c(C(N)=O)cc1OC
InChIInChI=1S/C16H17N3O4S/c1-9-18-10(8-24-9)4-5-15(20)19-12-7-14(23-3)13(22-2)6-11(12)16(17)21/h4-8H,1-3H3,(H2,17,21)(H,19,20)/b5-4+
InChIKeyJDHSBLMLFVKNEX-SNAWJCMRSA-N
MW347.40 g/mol
LogP2.22
Rot. Bonds6

About 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide

4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide (PubChem CID 47085141) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
PubChem CID47085141
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(NC(=O)/C=C/c2csc(C)n2)c(C(N)=O)cc1OC
InChIInChI=1S/C16H17N3O4S/c1-9-18-10(8-24-9)4-5-15(20)19-12-7-14(23-3)13(22-2)6-11(12)16(17)21/h4-8H,1-3H3,(H2,17,21)(H,19,20)/b5-4+
InChIKeyJDHSBLMLFVKNEX-SNAWJCMRSA-N
XLogP2.22
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.22
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-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592074
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
4,5-dimethoxy-2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzamide
CID 54112532
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
CID 60602066
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837842
4-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]-5-pentylthiophene-3-carboxamide
CID 71854547

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide (CID 47085141) is 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide is COc1cc(NC(=O)/C=C/c2csc(C)n2)c(C(N)=O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide?
The InChIKey is JDHSBLMLFVKNEX-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-18-10(8-24-9)4-5-15(20)19-12-7-14(23-3)13(22-2)6-11(12)16(17)21/h4-8H,1-3H3,(H2,17,21)(H,19,20)/b5-4+.
What are the key properties of 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide?
4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide has a molecular weight of 347.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 47085141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).