but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine

C22H21ClN4O5S — CID 161026178

IUPACbut-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccccc2Cl)cs1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H17ClN4OS.C4H4O4/c1-24-16-9-5-2-6-12(16)10-21-17(20)23-18-22-15(11-25-18)13-7-3-4-8-14(13)19;5-3(6)1-2-4(7)8/h2-9,11H,10H2,1H3,(H3,20,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyTYZSBFPNUCJBFX-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.11
Rot. Bonds7

About but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine

but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 161026178) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID161026178
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Namebut-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccccc2Cl)cs1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H17ClN4OS.C4H4O4/c1-24-16-9-5-2-6-12(16)10-21-17(20)23-18-22-15(11-25-18)13-7-3-4-8-14(13)19;5-3(6)1-2-4(7)8/h2-9,11H,10H2,1H3,(H3,20,21,22,23);1-2H,(H,5,6)(H,7,8)
InChIKeyTYZSBFPNUCJBFX-UHFFFAOYSA-N
XLogP4.11
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 46235790
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
(E)-but-2-enedioic acid;2-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)guanidine;6-methyl-1,3-benzothiazol-2-amine
CID 159916837
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
2-(2,6-dichlorophenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 171145197
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16556958
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
CID 87380709
4-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 82033947
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 4003372
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860914

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine (CID 161026178) is but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine is COc1ccccc1C/N=C(\N)Nc1nc(-c2ccccc2Cl)cs1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is TYZSBFPNUCJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS.C4H4O4/c1-24-16-9-5-2-6-12(16)10-21-17(20)23-18-22-15(11-25-18)13-7-3-4-8-14(13)19;5-3(6)1-2-4(7)8/h2-9,11H,10H2,1H3,(H3,20,21,22,23);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine?
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 488.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 161026178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).