(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide

C21H19N5O3S — CID 57387782

IUPAC(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
SMILESCOc1ccc(CONC(=O)/C=C/c2cn(Cc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C21H19N5O3S/c1-28-17-9-6-15(7-10-17)14-29-24-20(27)11-8-16-12-26(25-23-16)13-21-22-18-4-2-3-5-19(18)30-21/h2-12H,13-14H2,1H3,(H,24,27)/b11-8+
InChIKeySNPJREVIFLIMAE-DHZHZOJOSA-N
MW421.48 g/mol
LogP3.21
Rot. Bonds8

About (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide

(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide (PubChem CID 57387782) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
PubChem CID57387782
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide
SMILESCOc1ccc(CONC(=O)/C=C/c2cn(Cc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C21H19N5O3S/c1-28-17-9-6-15(7-10-17)14-29-24-20(27)11-8-16-12-26(25-23-16)13-21-22-18-4-2-3-5-19(18)30-21/h2-12H,13-14H2,1H3,(H,24,27)/b11-8+
InChIKeySNPJREVIFLIMAE-DHZHZOJOSA-N
XLogP3.21
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-benzyltriazol-4-yl)prop-2-enamide
CID 38284554
methyl 1-(1,3-benzothiazol-2-ylmethyl)triazole-4-carboxylate
CID 103107574
(E)-N-[(4-methoxyphenyl)methoxy]-3-[1-[(E)-1-phenylhex-1-en-3-yl]triazol-4-yl]prop-2-enamide
CID 53376762
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
1,3-benzothiazol-2-ylmethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949438
3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide
CID 137159235

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide (CID 57387782) is (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide is COc1ccc(CONC(=O)/C=C/c2cn(Cc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?
The InChIKey is SNPJREVIFLIMAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-17-9-6-15(7-10-17)14-29-24-20(27)11-8-16-12-26(25-23-16)13-21-22-18-4-2-3-5-19(18)30-21/h2-12H,13-14H2,1H3,(H,24,27)/b11-8+.
What are the key properties of (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide?
(E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide has a molecular weight of 421.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-benzothiazol-2-ylmethyl)triazol-4-yl]-N-[(4-methoxyphenyl)methoxy]prop-2-enamide is sourced from PubChem (CID 57387782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).