2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole

C18H21NO2S — CID 10543379

IUPAC2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
SMILESCOc1cccc(/C=C/c2nc3c(s2)CCCCC3)c1OC
InChIInChI=1S/C18H21NO2S/c1-20-15-9-6-7-13(18(15)21-2)11-12-17-19-14-8-4-3-5-10-16(14)22-17/h6-7,9,11-12H,3-5,8,10H2,1-2H3/b12-11+
InChIKeyNBECZDPOARIBHN-VAWYXSNFSA-N
MW315.44 g/mol
LogP4.60
Rot. Bonds4

About 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole

2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole (PubChem CID 10543379) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
PubChem CID10543379
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
SMILESCOc1cccc(/C=C/c2nc3c(s2)CCCCC3)c1OC
InChIInChI=1S/C18H21NO2S/c1-20-15-9-6-7-13(18(15)21-2)11-12-17-19-14-8-4-3-5-10-16(14)22-17/h6-7,9,11-12H,3-5,8,10H2,1-2H3/b12-11+
InChIKeyNBECZDPOARIBHN-VAWYXSNFSA-N
XLogP4.60
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole with MolForge

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Related Compounds

(2,3-dimethoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61332876
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
2,3-dimethoxy-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95307274
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
1-[(E)-2-(4-chlorophenyl)ethenyl]-2,3-dimethoxybenzene
CID 138660638
1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
CID 15322530
3-(2,3-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456447
4-[2-(2,3-dimethoxyphenyl)ethenyl]-N,N-bis[4-[2-(2,3-dimethoxyphenyl)ethenyl]phenyl]aniline
CID 134974449
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine;hydrochloride
CID 19090460
2-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 70680628

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole (CID 10543379) is 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole is COc1cccc(/C=C/c2nc3c(s2)CCCCC3)c1OC.
What is the InChIKey of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole?
The InChIKey is NBECZDPOARIBHN-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-20-15-9-6-7-13(18(15)21-2)11-12-17-19-14-8-4-3-5-10-16(14)22-17/h6-7,9,11-12H,3-5,8,10H2,1-2H3/b12-11+.
What are the key properties of 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole?
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole has a molecular weight of 315.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 10543379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).