4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid

C33H32Cl2N2O4S — CID 160596943

IUPAC4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)C1Cc2cccc(Cl)c2C1.Cc1ccccc1/C=C/C(=O)O.S=c1[nH]cc(C2Cc3cccc(Cl)c3C2)[nH]1
InChIInChI=1S/C12H11ClN2S.C11H11ClO2.C10H10O2/c13-10-3-1-2-7-4-8(5-9(7)10)11-6-14-12(16)15-11;1-14-11(13)8-5-7-3-2-4-10(12)9(7)6-8;1-8-4-2-3-5-9(8)6-7-10(11)12/h1-3,6,8H,4-5H2,(H2,14,15,16);2-4,8H,5-6H2,1H3;2-7H,1H3,(H,11,12)/b;;7-6+
InChIKeyRDTHTJCDZJRJON-GYQPYIDCSA-N
MW623.60 g/mol
LogP7.93
Rot. Bonds4

About 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid

4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid (PubChem CID 160596943) has the molecular formula C33H32Cl2N2O4S and a molecular weight of 623.60 g/mol. Its IUPAC name is 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid
PubChem CID160596943
Molecular FormulaC33H32Cl2N2O4S
Molecular Weight623.60 g/mol
Exact Mass622.15
IUPAC Name4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid
SMILESCOC(=O)C1Cc2cccc(Cl)c2C1.Cc1ccccc1/C=C/C(=O)O.S=c1[nH]cc(C2Cc3cccc(Cl)c3C2)[nH]1
InChIInChI=1S/C12H11ClN2S.C11H11ClO2.C10H10O2/c13-10-3-1-2-7-4-8(5-9(7)10)11-6-14-12(16)15-11;1-14-11(13)8-5-7-3-2-4-10(12)9(7)6-8;1-8-4-2-3-5-9(8)6-7-10(11)12/h1-3,6,8H,4-5H2,(H2,14,15,16);2-4,8H,5-6H2,1H3;2-7H,1H3,(H,11,12)/b;;7-6+
InChIKeyRDTHTJCDZJRJON-GYQPYIDCSA-N
XLogP7.93
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid?
The IUPAC name of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid (CID 160596943) is 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid is COC(=O)C1Cc2cccc(Cl)c2C1.Cc1ccccc1/C=C/C(=O)O.S=c1[nH]cc(C2Cc3cccc(Cl)c3C2)[nH]1.
What is the InChIKey of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid?
The InChIKey is RDTHTJCDZJRJON-GYQPYIDCSA-N. The full InChI is InChI=1S/C12H11ClN2S.C11H11ClO2.C10H10O2/c13-10-3-1-2-7-4-8(5-9(7)10)11-6-14-12(16)15-11;1-14-11(13)8-5-7-3-2-4-10(12)9(7)6-8;1-8-4-2-3-5-9(8)6-7-10(11)12/h1-3,6,8H,4-5H2,(H2,14,15,16);2-4,8H,5-6H2,1H3;2-7H,1H3,(H,11,12)/b;;7-6+.
What are the key properties of 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid?
4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid has a molecular weight of 623.60 g/mol, XLogP of 7.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 160596943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).