[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

C19H22ClN5O2S — CID 135802090

IUPAC[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCOc1ccccc1/N=C1/NN=C(c2c[nH]c(C(=O)N3CCCC3)c2)CS1.Cl
InChIInChI=1S/C19H21N5O2S.ClH/c1-26-17-7-3-2-6-14(17)21-19-23-22-16(12-27-19)13-10-15(20-11-13)18(25)24-8-4-5-9-24;/h2-3,6-7,10-11,20H,4-5,8-9,12H2,1H3,(H,21,23);1H
InChIKeyAZGVUSIJBGSRCC-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.41
Rot. Bonds4

About [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 135802090) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID135802090
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCOc1ccccc1/N=C1/NN=C(c2c[nH]c(C(=O)N3CCCC3)c2)CS1.Cl
InChIInChI=1S/C19H21N5O2S.ClH/c1-26-17-7-3-2-6-14(17)21-19-23-22-16(12-27-19)13-10-15(20-11-13)18(25)24-8-4-5-9-24;/h2-3,6-7,10-11,20H,4-5,8-9,12H2,1H3,(H,21,23);1H
InChIKeyAZGVUSIJBGSRCC-UHFFFAOYSA-N
XLogP3.41
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 135875191
1-[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]pyrrolidin-2-one
CID 135840312
[4-(7-phenyl-2H-imidazo[2,1-b][1,3,4]thiadiazin-3-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 135882337
[4-(5-chloro-2-methoxyphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 119070273
[4-(2,6-dimethoxyphenyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone
CID 119060897
[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 121498462
[4-(2-methoxyphenoxy)piperidin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 70758566
[4-(2-cyclopropyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 35618751
[4-(8-methoxy-2-methylquinolin-5-yl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone
CID 72846429
[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 22713601
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-chlorophenoxy)acetate
CID 27237169

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 135802090) is [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is COc1ccccc1/N=C1/NN=C(c2c[nH]c(C(=O)N3CCCC3)c2)CS1.Cl.
What is the InChIKey of [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is AZGVUSIJBGSRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.ClH/c1-26-17-7-3-2-6-14(17)21-19-23-22-16(12-27-19)13-10-15(20-11-13)18(25)24-8-4-5-9-24;/h2-3,6-7,10-11,20H,4-5,8-9,12H2,1H3,(H,21,23);1H.
What are the key properties of [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 419.94 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 135802090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).